Crystallography Open Database

Information card for entry 4001962

4001961 << 4001962 >> 4001963

Preview

Coordinates	4001962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H68 Cl12 N2 O8
Calculated formula	C74.2 H56 N2 O8
SMILES	COc1ccc(cc1)c1c2c(c(c3c1C(=O)N(C3=O)CCCCCCCCCCCCN1C(=O)c3c(C1=O)c(c1ccc(cc1)OC)c1c(c3c3ccc(cc3)OC)c3cccc4c3c1ccc4)c1ccc(cc1)OC)c1c3c2cccc3ccc1
Title of publication	Alkylene-Chain Effect on Microwire Growth and Crystal Packing of π-Moieties
Authors of publication	Ding, Lin; Li, Hai-Bin; Lei, Ting; Ying, Han-Ze; Wang, Rui-Bo; Zhou, Yan; Su, Zhong-Min; Pei, Jian
Journal of publication	Chemistry of Materials
Year of publication	2012
Journal volume	24
Journal issue	10
Pages of publication	1944
a	9.756 ± 0.002 Å
b	13.361 ± 0.003 Å
c	15.794 ± 0.003 Å
α	104.18 ± 0.03°
β	103.41 ± 0.03°
γ	100.78 ± 0.03°
Cell volume	1875.6 ± 0.9 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 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	0.4862
Residual factor for significantly intense reflections	0.4538
Weighted residual factors for significantly intense reflections	0.7954
Weighted residual factors for all reflections included in the refinement	0.8236
Goodness-of-fit parameter for all reflections included in the refinement	3.588
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001962.cif
113582	2014-05-13	cif/ Adding structures of 4001962 via cif-deposit CGI script.	4001962.cif