Crystallography Open Database

Information card for entry 7055041

Preview

Coordinates	7055041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H70 N2 O6
Calculated formula	C56 H70 N2 O6
SMILES	O=C(N1/C(C(=O)c2c1ccc(c2)c1ccc(OCCCCCCCCCCCC)cc1)=C1/N(C(=O)C)c2c(C1=O)cc(cc2)c1ccc(OCCCCCCCCCCCC)cc1)C
Title of publication	Planar and distorted indigo as the core motif in novel chromophoric liquid crystals
Authors of publication	Porada, Jan H.; Neudörfl, Jörg-M.; Blunk, Dirk
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	11
Pages of publication	8291
a	8.3342 ± 0.0008 Å
b	55.144 ± 0.005 Å
c	10.6926 ± 0.001 Å
α	90°
β	104.663 ± 0.001°
γ	90°
Cell volume	4754.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.104
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.132
Goodness-of-fit parameter for all reflections included in the refinement	0.918
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7055041.cif
171321	2015-12-09	cif/ Updating files of 7055040, 7055041 Original log message: Adding full bibliography for 7055040--7055041.cif.	7055041.cif
152677	2015-08-01	cif/ Adding structures of 7055040, 7055041 via cif-deposit CGI script.	7055041.cif