Crystallography Open Database

Information card for entry 1542480

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Structure parameters

Chemical name	1-Methyl-3,5-diphenyl-1<i>H</i>-1,2,4-diazaphosphole
Formula	C15 H13 N2 P
Calculated formula	C15 H13 N2 P
SMILES	P1=C(N(N=C1c1ccccc1)C)c1ccccc1
Title of publication	1-Methyl-3,5-diphenyl-1<i>H</i>-1,2,4-diazaphosphole
Authors of publication	Duan, Lian; Ma, Fengle; Zheng, Wenjun
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	1
Pages of publication	x160083
a	10.2774 ± 0.0007 Å
b	7.4256 ± 0.0005 Å
c	17.4094 ± 0.0011 Å
α	90°
β	92.472 ± 0.006°
γ	90°
Cell volume	1327.38 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1208
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181861 (current)	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1.	1542480.cif 1542480.hkl
177529	2016-03-04	cif/ Updating files of 1542480 Original log message: Adding full bibliography for 1542480.cif.	1542480.cif 1542480.hkl
176753	2016-02-19	cif/1/54/ Fixing paper titles for structures from IUCrData journal.	1542480.cif 1542480.hkl
176536	2016-02-17	cif/ hkl/ Adding structures of 1542480 via cif-deposit CGI script.	1542480.cif 1542480.hkl