Crystallography Open Database

Information card for entry 7021796

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Structure parameters

Formula	C67 H50 B2 Co F8 N6 O
Calculated formula	C67 H50 B2 Co F8 N6 O
SMILES	[Co]1234([n]5c(cc(cc5c5[n]1cccc5)c1ccc(cc1)c1ccc(cc1)c1ccccc1)c1[n]2cccc1)[n]1c(cc(cc1c1[n]4cccc1)c1ccc(cc1)c1ccc(cc1)c1ccccc1)c1[n]3cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].OC
Title of publication	Spin crossover in Co(ii) metallorods - replacing aliphatic tails by aromatic.
Authors of publication	Lee, Young Hoon; Won, Mi Seon; Harrowfield, Jack M.; Kawata, Satoshi; Hayami, Shinya; Kim, Yang
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	32
Pages of publication	11507 - 11521
a	21.718 ± 0.0009 Å
b	11.5541 ± 0.0005 Å
c	22.0227 ± 0.0009 Å
α	90°
β	102.579 ± 0.0011°
γ	90°
Cell volume	5393.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.2161
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7021796.cif
179922	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/17.	7021796.cif
87691	2013-08-27	cif/ Adding structures of 7021795, 7021796 via cif-deposit CGI script.	7021796.cif