Crystallography Open Database

Information card for entry 4506434

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Structure parameters

Formula	C30 H24 F12 N6 Ni P2
Calculated formula	C30 H24 F12 N6 Ni P2
SMILES	c1cccc2[n]1[Ni]13([n]4ccccc4c4cccc[n]14)([n]1ccccc1c1cccc[n]31)[n]1ccccc21.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Supramolecular Selection in Molecular Alloys
Authors of publication	Bouzaid, Jocelyne; Schultz, Madeleine; Lao, Zane; Bartley, John; Bostrom, Thor; McMurtrie, John
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	8
Pages of publication	3906
a	10.6804 ± 0.0003 Å
b	10.6804 ± 0.0003 Å
c	16.5274 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	1632.71 ± 0.08 Å³
Cell temperature	225 ± 2 K
Ambient diffraction temperature	225 ± 2 K
Number of distinct elements	6
Space group number	165
Hermann-Mauguin space group symbol	P -3 c 1
Hall space group symbol	-P 3 2"c
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4506434.cif
179600	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 4/50/64.	4506434.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506434.cif
66162	2012-09-09	cif/ Adding structures of 4506434 via cif-deposit CGI script.	4506434.cif