Crystallography Open Database

Information card for entry 2105752

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Coordinates	2105752.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(N-(2,6-diisopropylphenyl)formamide). (N-(2,6-diisopropylphenyl)thioamide) 0.54:0.46
Formula	C13 H19 N O0.5 S0.5
Calculated formula	C13 H19 N O0.536 S0.464
SMILES	O=CNc1c(cccc1C(C)C)C(C)C.S=CNc1c(cccc1C(C)C)C(C)C
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	9.022 ± 0.001 Å
b	9.003 ± 0.0009 Å
c	16.005 ± 0.0016 Å
α	90°
β	103.17 ± 0.005°
γ	90°
Cell volume	1265.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1116
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1807
Weighted residual factors for all reflections included in the refinement	0.2002
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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.	2105752.cif
104718	2014-03-11	cif/ hkl/ Adding structures of 2105749, 2105750, 2105751, 2105752 via cif-deposit CGI script.	2105752.cif