Crystallography Open Database

Information card for entry 4346806

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Structure parameters

Formula	C48 H46 Cr2 N8
Calculated formula	C48 H46 Cr2 N8
SMILES	C1c2ccc3C(C)(C)c4n5c(cc4)C=[N]4c6cc(C)c(C)cc6[N]6=Cc7ccc8C(C)(C)c9n%10c(cc9)C=[N]([Cr]6%10n78)c6c(cc(c(c6)C)C)[N]=1[Cr]54n23.c1ccccc1
Title of publication	Inter- versus Intramolecular Structural Manipulation of a Dichromium(II) Pacman Complex through Pressure Variation.
Authors of publication	Stevens, Charlotte J.; Prescimone, Alessandro; Tuna, Floriana; McInnes, Eric J. L.; Parsons, Simon; Morrison, Carole A.; Arnold, Polly L.; Love, Jason B.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	1
Pages of publication	214 - 220
a	20.448 ± 0.0015 Å
b	13.178 ± 0.0012 Å
c	14.8896 ± 0.0013 Å
α	90°
β	117.283 ± 0.004°
γ	90°
Cell volume	3565.9 ± 0.5 Å³
Cell temperature	3000 K
Ambient diffraction temperature	3000 K
Ambient diffracton pressure	2100000 kPa
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.053
Weighted residual factors for all reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0241
Weighted residual factors for all reflections included in the refinement	0.0241
Goodness-of-fit parameter for all reflections included in the refinement	1.0126
Diffraction radiation wavelength	0.4859 Å
Diffraction radiation type	Synchrotron-DiamondLightSourceBeamlineI19
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4346806.cif
231993	2019-11-23	cif/ Adding structures of 4346806 via cif-deposit CGI script.	4346806.cif