Crystallography Open Database

Information card for entry 4001965

4001964 << 4001965 >> 4001966

Preview

Coordinates	4001965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H51 Cl3 N2 O8
Calculated formula	C70 H51 Cl3 N2 O8
SMILES	O(c1ccc(c2c3C(=O)N(C(=O)c3c(c3c2c2cccc4cccc3c24)c2ccc(OC)cc2)CCCCCN2C(=O)c3c(c4c5cccc6cccc(c56)c4c(c3C2=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C.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	26.823 ± 0.008 Å
b	8.243 ± 0.002 Å
c	27.085 ± 0.008 Å
α	90°
β	108.789 ± 0.005°
γ	90°
Cell volume	5669 ± 3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.1135
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for significantly intense reflections	0.1603
Weighted residual factors for all reflections included in the refinement	0.173
Goodness-of-fit parameter for all reflections included in the refinement	1.185
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.	4001965.cif
113586	2014-05-13	cif/ Adding structures of 4001965 via cif-deposit CGI script.	4001965.cif