Crystallography Open Database

Information card for entry 4102706

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Structure parameters

Formula	C39 H36 N2 S5
Calculated formula	C39 H36 N2 S5
Title of publication	Design, Synthesis, and Study of Main Chain Poly(N-Heterocyclic Carbene) Complexes: Applications in Electrochromic Devices
Authors of publication	Adam B. Powell; Christopher W. Bielawski; Alan H. Cowley
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	10184 - 10194
a	14.114 ± 0.003 Å
b	26.755 ± 0.006 Å
c	10.005 ± 0.002 Å
α	90°
β	107.286 ± 0.006°
γ	90°
Cell volume	3607.4 ± 1.3 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	4
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	0.1361
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.1622
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4102706.cif
178773	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/27.	4102706.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102706.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102706.cif
25608	2011-09-12	../uploads/cif-deposit/cod/cif Adding structures of 4102706 via cif-deposit CGI script.	4102706.cif