Crystallography Open Database

Information card for entry 4504820

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Structure parameters

Formula	C6 H6 F N
Calculated formula	C6 H6 F N
SMILES	Fc1ccc(cc1)N
Title of publication	In Situ Cryo-Crystallization of Fluorinated Amines: A Comparative Study of Cooperative Intermolecular Interactions Involving Ordered and Disordered Fluorine
Authors of publication	Chopra, Deepak; Thiruvenkatam, Vijay; Row, Tayur. N. Guru
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	4
Pages of publication	843
a	10.755 ± 0.007 Å
b	5.419 ± 0.004 Å
c	9.046 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	527.2 ± 0.6 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	4
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	0.0398
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4504820.cif
179583	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/48.	4504820.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504820.cif
47558	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504819, 4504820 via cif-deposit CGI script.	4504820.cif