Crystallography Open Database

Information card for entry 2105750

Preview

Coordinates	2105750.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(N-(2,6-dichlorophenyl)formamide).(N-(2,6-dimethylphenyl)formamide) 0.48:0.52
Formula	C8.03 H8.1 Cl0.97 N O
Calculated formula	C8.032 H8.096 Cl0.968 N O
SMILES	O=CNc1c(C)cccc1C.O=CNc1c(Cl)cccc1Cl
Title of publication	Formation of isostructural solid solutions in 2,6-disubstituted <i>N</i>-phenylformamides and <i>N</i>-phenylthioamides
Authors of publication	Omondi, Bernard; Lemmerer, Andreas; Fernandes, Manuel A.; Levendis, Demetrius C.; Layh, Marcus
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	106 - 114
a	8.5073 ± 0.0012 Å
b	13.093 ± 0.002 Å
c	14.448 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1609.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1544
Goodness-of-fit parameter for all reflections included in the refinement	0.857
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2105750.cif
104718	2014-03-11	cif/ hkl/ Adding structures of 2105749, 2105750, 2105751, 2105752 via cif-deposit CGI script.	2105750.cif