Crystallography Open Database

Information card for entry 7212683

Preview

Structure parameters

Formula	C13 H8 F5 N
Calculated formula	C13 H8 F5 N
SMILES	Fc1c(CNc2ccccc2)c(F)c(F)c(F)c1F
Title of publication	Weak non-covalent interactions control the relative molecular orientation in the crystals of N-pentafluorobenzyl aniline derivatives
Authors of publication	Albrecht, Markus; Müller, Michael; Valkonen, Arto; Rissanen, Kari
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	11
Pages of publication	3698
a	7.5435 ± 0.0005 Å
b	12.3178 ± 0.0007 Å
c	12.6712 ± 0.0008 Å
α	98.008 ± 0.005°
β	98.363 ± 0.004°
γ	97.634 ± 0.004°
Cell volume	1139.35 ± 0.13 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1389
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1142
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	7212683.cif
180457	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 7/21/26.	7212683.cif
93227	2014-01-12	cif/ Adding structures of 7212683, 7212684, 7212685, 7212686, 7212687 via cif-deposit CGI script.	7212683.cif