Crystallography Open Database

Information card for entry 7052899

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Structure parameters

Formula	C8 H7 Cl F5 N
Calculated formula	C8 H7 Cl F5 N
SMILES	[Cl-].Fc1c(CC[NH3+])c(F)c(F)c(F)c1F
Title of publication	Controlling the position of anions relative to a pentafluorophenyl group
Authors of publication	Giese, Michael; Albrecht, Markus; Wiemer, Katharina; Valkonen, Arto; Rissanen, Kari
Journal of publication	New Journal of Chemistry
Year of publication	2012
Journal volume	36
Journal issue	6
Pages of publication	1368
a	14.8569 ± 0.0005 Å
b	5.4919 ± 0.0003 Å
c	23.4876 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1916.41 ± 0.15 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7052899.cif
180082	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28.	7052899.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052899.cif
60471	2012-06-14	cif/ Adding structures of 7052898, 7052899 via cif-deposit CGI script.	7052899.cif