Crystallography Open Database

Information card for entry 7018918

Preview

Coordinates	7018918.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 N2 O P S
Calculated formula	C27 H21 N2 O P S
SMILES	C1(=S)N(C(=CN1c1ccccc1)P(=O)(c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Synthesis, structure and reactivity of 4-phosphanylated 1,3-dialkyl-imidazole-2-thiones.
Authors of publication	Sauerbrey, Susanne; Majhi, Paresh Kumar; Schnakenburg, Gregor; Arduengo Iii, Anthony J.; Streubel, Rainer
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	17
Pages of publication	5368 - 5376
a	6.1718 ± 0.0005 Å
b	11.5856 ± 0.001 Å
c	17.6005 ± 0.0016 Å
α	90.656 ± 0.004°
β	91.442 ± 0.005°
γ	100.489 ± 0.006°
Cell volume	1236.92 ± 0.19 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1082
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	0.825
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
179893 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/89.	7018918.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018918.cif
55995	2012-05-08	cif/ Adding structures of 7018916, 7018917, 7018918, 7018919, 7018920, 7018921, 7018922 via cif-deposit CGI script.	7018918.cif