Crystallography Open Database

Information card for entry 1548932

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Structure parameters

Chemical name	10-[1,1-Dichloro-4-(trimethylsilyl)but-1-en-3-yn-2-yl]-10<i>H</i>-phenothiazine
Formula	C19 H17 Cl2 N S Si
Calculated formula	C19 H17 Cl2 N S Si
SMILES	ClC(=C(N1c2ccccc2Sc2ccccc12)C#C[Si](C)(C)C)Cl
Title of publication	10-[1,1-Dichloro-4-(trimethylsilyl)but-1-en-3-yn-2-yl]-10<i>H</i>-phenothiazine
Authors of publication	Umezono, Satoru; Okuno, Tsunehisa
Journal of publication	IUCrData
Year of publication	2018
Journal volume	3
Journal issue	2
Pages of publication	x180232
a	10.073 ± 0.003 Å
b	10.37 ± 0.003 Å
c	10.547 ± 0.003 Å
α	105.029 ± 0.002°
β	115.48 ± 0.005°
γ	90.3532 ± 0.0015°
Cell volume	951.7 ± 0.5 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.0386
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
206486 (current)	2018-02-17	cif/ hkl/ Adding structures of 1548932 via cif-deposit CGI script.	1548932.cif 1548932.hkl