Crystallography Open Database

Information card for entry 1557057

Preview

Coordinates	1557057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 B O2
Calculated formula	C22 H27 B O2
SMILES	O1B(/C(=C/c2c(cccc2)C)c2c(cccc2)C)OC(C1(C)C)(C)C
Title of publication	Hydroboration of internal alkynes catalyzed by FeH(CO)(NO)(PPh3)2: a case of boron-source controlled regioselectivity
Authors of publication	Rami, Fabian; Bächtle, Franziska; Plietker, Bernd
Journal of publication	Catalysis Science & Technology
Year of publication	2020
Journal volume	10
Journal issue	5
Pages of publication	1492 - 1497
a	25.447 ± 0.003 Å
b	6.3811 ± 0.0008 Å
c	24.281 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3942.7 ± 0.8 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265223 (current)	2021-05-14	cif/1/55/70/ (antanas@kurmis) Removed the '_chemical_name_systematic' data item that had clearly incorrect values from entries 1557055-1557057.	1557057.cif
257211	2020-10-06	cif/ Updating files of 1557055, 1557056, 1557057 Original log message: Adding full bibliography for 1557055--1557057.cif.	1557057.cif
250146	2020-04-05	cif/ Updating files of 1557055, 1557056, 1557057 Original log message: Adding full bibliography for 1557055--1557057.cif.	1557057.cif
246927	2020-01-17	cif/ Adding structures of 1557055, 1557056, 1557057 via cif-deposit CGI script.	1557057.cif