Crystallography Open Database

Information card for entry 4001961

4001960 << 4001961 >> 4001962

Preview

Coordinates	4001961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H29 N O4
Calculated formula	C36 H29 N O4
SMILES	O(C)c1ccc(cc1)c1c2c(C(=O)N(CCCC)C2=O)c(c2ccc(OC)cc2)c2c3c4c(ccc3)cccc4c12
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	12.466 ± 0.003 Å
b	14.607 ± 0.003 Å
c	17.777 ± 0.006 Å
α	90°
β	122.27 ± 0.02°
γ	90°
Cell volume	2737 ± 1.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0509
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	0.911
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.	4001961.cif
113581	2014-05-13	cif/ Adding structures of 4001961 via cif-deposit CGI script.	4001961.cif