Crystallography Open Database

Information card for entry 4514363

Preview

Coordinates	4514363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H47 Fe N2 O3 P2
Calculated formula	C23 H47 Fe N2 O3 P2
Title of publication	Selective Iron-Catalyzed N-Formylation of Amines using Dihydrogen and Carbon Dioxide
Authors of publication	Jayarathne, Upul; Hazari, Nilay; Bernskoetter, Wesley H.
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	2
Pages of publication	1338
a	16.336 ± 0.0013 Å
b	12.2113 ± 0.001 Å
c	27.367 ± 0.002 Å
α	90°
β	91.146 ± 0.001°
γ	90°
Cell volume	5458.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
206128 (current)	2018-02-04	cif/ Updating files of 4514363, 4514364, 4514365 Original log message: Adding full bibliography for 4514363--4514365.cif.	4514363.cif
205413	2018-01-20	cif/ Adding structures of 4514363 via cif-deposit CGI script.	4514363.cif