Crystallography Open Database

Information card for entry 7216601

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Structure parameters

Formula	C48 H44 B2 Cu F8 N4 S4
Calculated formula	C48 H44 B2 Cu F8 N4 S4
SMILES	[B](F)(F)(F)[F-].c1(ccccc1)S(c1ccccc1)=[NH][Cu]([NH]=S(c1ccccc1)c1ccccc1)([NH]=S(c1ccccc1)c1ccccc1)[NH]=S(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
Title of publication	Structural diversity within the products of the reaction of Ph2SNH with copper(ii) tetrafluoroborate
Authors of publication	Holmes, Kathryn E.; Kelly, Paul F.; Elsegood, Mark R. J.
Journal of publication	CrystEngComm
Year of publication	2002
Journal volume	4
Journal issue	90
Pages of publication	545 - 547
a	17.2158 ± 0.0007 Å
b	19.9156 ± 0.0009 Å
c	14.3422 ± 0.0006 Å
α	90°
β	103.988 ± 0.002°
γ	90°
Cell volume	4771.6 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0374
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7216601.cif
180497	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/66.	7216601.cif
173443	2016-01-04	cif/ (antanas@kurmis) Updating bibliographies for multiple entries.	7216601.cif
116868	2014-06-14	cif/ Adding structures of 7216601, 7216602, 7216603, 7216604 via cif-deposit CGI script.	7216601.cif