Crystallography Open Database

Information card for entry 4001963

4001962 << 4001963 >> 4001964

Preview

Coordinates	4001963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H48 Cl6 N2 O8
Calculated formula	C69 H48 Cl6 N2 O8
SMILES	N1(CCCN2C(=O)c3c(c4c5cccc6c5c(ccc6)c4c(c3C2=O)c2ccc(OC)cc2)c2ccc(OC)cc2)C(=O)c2c(c3c4cccc5c4c(ccc5)c3c(c2C1=O)c1ccc(OC)cc1)c1ccc(OC)cc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
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	13.507 ± 0.004 Å
b	14.759 ± 0.005 Å
c	15.313 ± 0.005 Å
α	110.149 ± 0.007°
β	90.272 ± 0.004°
γ	91.206 ± 0.004°
Cell volume	2865 ± 1.6 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	0.1003
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1843
Weighted residual factors for all reflections included in the refinement	0.2066
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.7107 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.	4001963.cif
113583	2014-05-13	cif/ Adding structures of 4001963 via cif-deposit CGI script.	4001963.cif