Crystallography Open Database

Information card for entry 7216604

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Structure parameters

Formula	C108 H99 B4 Cu2 F16 N9 S9
Calculated formula	C108 H99 B4 Cu2 F16 N9 S9
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	10.5191 ± 0.0004 Å
b	17.3144 ± 0.0006 Å
c	29.5797 ± 0.001 Å
α	90°
β	91.455 ± 0.002°
γ	90°
Cell volume	5385.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1285
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7216604.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.	7216604.cif
173443	2016-01-04	cif/ (antanas@kurmis) Updating bibliographies for multiple entries.	7216604.cif
116868	2014-06-14	cif/ Adding structures of 7216601, 7216602, 7216603, 7216604 via cif-deposit CGI script.	7216604.cif