Crystallography Open Database

Information card for entry 8106630

Preview

Coordinates	8106630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 N O S
Calculated formula	C27 H31 N O S
SMILES	S1c2c(N(c3c1cccc3)Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)cccc2
Title of publication	Crystal stucture of 4-((10H-phenothiazin-10-yl)methyl)-2,6-di-tert-butylphenol, C27H31NOS
Authors of publication	Wang, Limin; Yu, Shasha; Liu, Shenggao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	4
Pages of publication	649 - 650
a	9.2279 ± 0.0008 Å
b	10.2275 ± 0.0009 Å
c	13.0749 ± 0.0012 Å
α	73.91 ± 0.002°
β	79.621 ± 0.002°
γ	72.216 ± 0.002°
Cell volume	1122.82 ± 0.17 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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