Crystallography Open Database

Information card for entry 4502651

Preview

Coordinates	4502651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H38 N6 Ni O18
Calculated formula	C50 H38 N6 Ni O18
SMILES	[Ni]123([n]4ccccc4c4cccc[n]14)([n]1ccccc1c1cccc[n]21)[n]1ccccc1c1cccc[n]31.c1(c(cc(c(c1)C(=O)O)C(=O)[O-])C(=O)[O-])C(=O)O.c1(c(cc(c(c1)C(=O)O)C(=O)O)C(=O)O)C(=O)O.O.O
Title of publication	Visible Concentration-Sensitive Structural Transformation
Authors of publication	Sun, Ming-Ling; Zhang, Lei; Lin, Qi-Pu; Zhang, Jian; Yao, Yuan-Gen
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	4
Pages of publication	1464
a	13.881 ± 0.004 Å
b	13.961 ± 0.004 Å
c	25.285 ± 0.006 Å
α	90°
β	110.028 ± 0.013°
γ	90°
Cell volume	4604 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0914
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1386
Weighted residual factors for all reflections included in the refinement	0.1528
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
179557 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/26.	4502651.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502651.cif
36500	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502649, 4502650, 4502651 via cif-deposit CGI script.	4502651.cif