Crystallography Open Database

Information card for entry 7107931

Preview

Coordinates	7107931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H31 N S
Calculated formula	C30 H31 N S
SMILES	n1(c(=S)c(cc(c1)c1c(cccc1C)C)c1c(cccc1C)C)c1c(cc(cc1C)C)C
Title of publication	1,3,5-Triaryl 2-pyridylidene: base-promoted generation and complexation
Authors of publication	Kazuhiro Hata; Yasutomo Segawa; Kenichiro Itami
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	6642
a	11.751 ± 0.004 Å
b	19.429 ± 0.006 Å
c	22.402 ± 0.007 Å
α	90°
β	97.269 ± 0.006°
γ	90°
Cell volume	5073 ± 3 Å³
Cell temperature	123.15 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.159
Residual factor for significantly intense reflections	0.1084
Weighted residual factors for significantly intense reflections	0.2705
Weighted residual factors for all reflections included in the refinement	0.3154
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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