Crystallography Open Database

Information card for entry 4026578

Preview

Coordinates	4026578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H37 Cl N2 Si2
Calculated formula	C25 H37 Cl N2 Si2
SMILES	n1(c[n+](cc1)c1c(cccc1)[C@H]([Si](C)(C)C)C)c1c(cccc1)[C@H]([Si](C)(C)C)C.[Cl-]
Title of publication	Design and Synthesis of C2-Symmetric N-Heterocyclic Carbene Precursors and Metal Carbenoids
Authors of publication	Abigail Albright; Daniel Eddings; Regina Black; Christopher J. Welch; Nikolay N. Gerasimchuk; Robert E. Gawley
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7341 - 7351
a	8.4419 ± 0.0005 Å
b	13.7473 ± 0.0008 Å
c	24.4406 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2836.4 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.15
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178444 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/65.	4026578.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026578.cif
39679	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026578 via cif-deposit CGI script.	4026578.cif