Crystallography Open Database

Information card for entry 1557042

Preview

Coordinates	1557042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H44 N2 Ni O3
Calculated formula	C42 H44 N2 Ni O3
SMILES	[Ni](c1n(c([n+](c1)c1c(cccc1C(C)C)C(C)C)c1ccc(cc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C)(C#[O])(C#[O])C#[O]
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	10.35522 ± 0.00015 Å
b	11.18263 ± 0.00016 Å
c	16.4194 ± 0.0002 Å
α	100.307 ± 0.0012°
β	95.6535 ± 0.0012°
γ	99.0466 ± 0.0012°
Cell volume	1831.63 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1557042.cif
246847	2020-01-15	cif/ Adding structures of 1557041, 1557042, 1557043, 1557044 via cif-deposit CGI script.	1557042.cif