Crystallography Open Database

Information card for entry 7112104

Preview

Coordinates	7112104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H52 Cl6 N4 Si2
Calculated formula	C43 H52 Cl6 N4 Si2
SMILES	Cl[Si]1(Cl)(Cl)[n]2ccccc2[C@H](N1c1c(cccc1C(C)C)C(C)C)[C@H]1N([Si](Cl)(Cl)(Cl)[n]2ccccc12)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1.Cl[Si]1(Cl)(Cl)[n]2ccccc2[C@@H](N1c1c(cccc1C(C)C)C(C)C)[C@@H]1N([Si](Cl)(Cl)(Cl)[n]2ccccc12)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1
Title of publication	Unusual formation of a N-heterocyclic germylene via homolytic cleavage of a C-C bond
Authors of publication	Yan Li; Kartik Chandra Mondal; Peter Stollberg; Hongping Zhu; Herbert W. Roesky; Regine Herbst-Irmer; Dietmar Stalke; Heike Fliegl
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3356
a	14.149 ± 0.002 Å
b	17.56 ± 0.002 Å
c	17.357 ± 0.003 Å
α	90°
β	94.21 ± 0.03°
γ	90°
Cell volume	4300.8 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0529
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
180235 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21.	7112104.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112104.cif
105515	2014-03-12	cif/ Adding structures of 7112102, 7112103, 7112104, 7112105 via cif-deposit CGI script.	7112104.cif