Crystallography Open Database

Information card for entry 4500413

Preview

Coordinates	4500413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H48 Cl N5 Ni O6
Calculated formula	C22 H48 Cl N5 Ni O6
SMILES	[Ni]1234(OC(=O)[C@H]([NH2]1)CC(C)C)[NH]1CC[NH]4C(C[C@H]([NH]3CC[NH]2C(C)(C[C@H]1C)C)C)(C)C.Cl(=O)(=O)(=O)[O-]
Title of publication	pH Values Dependent Helicity of 1D Homochiral Helical Chains
Authors of publication	Ou, Guang-Chuan; Feng, Xiao-Long; Lu, Tong-Bu
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	3
Pages of publication	851
a	12.3421 ± 0.001 Å
b	12.3421 ± 0.001 Å
c	18.221 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2775.6 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0813
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1454
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
179535 (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 4/50/04.	4500413.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500413.cif
34482	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500410, 4500411, 4500412, 4500413 via cif-deposit CGI script.	4500413.cif