Crystallography Open Database

Information card for entry 1557044

Preview

Coordinates	1557044.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H44 N2
Calculated formula	C39 H44 N2
SMILES	N1(=C(N([C]C=1)c1c(cccc1C(C)C)C(C)C)c1ccc(cc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C
Title of publication	A crystalline C5-protonated 1,3-imidazol-4-ylidene.
Authors of publication	Rottschäfer, Dennis; Glodde, Timo; Neumann, Beate; Stammler, Hans-Georg; Ghadwal, Rajendra S.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	13
Pages of publication	2027 - 2030
a	38.4682 ± 0.0004 Å
b	38.4682 ± 0.0004 Å
c	9.5772 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	14172.4 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
248829 (current)	2020-03-05	cif/ Updating files of 1557041, 1557042, 1557043, 1557044 Original log message: Adding full bibliography for 1557041--1557044.cif.	1557044.cif
246847	2020-01-15	cif/ Adding structures of 1557041, 1557042, 1557043, 1557044 via cif-deposit CGI script.	1557044.cif