Crystallography Open Database

Information card for entry 7051653

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Structure parameters

Formula	C28 H23 N Se
Calculated formula	C28 H23 N Se
SMILES	[Se](C12c3ccccc3C(c3ccccc13)c1c2cccc1)c1ccc(cc1)N(C)C
Title of publication	Structures and dynamic stereochemistry of 9-arylselanyltriptycenes: X-ray crystallographic, spectroscopic and theoretical investigations
Authors of publication	Nakamoto, Takashi; Hayashi, Satoko; Nakanishi, Waro; Minoura, Mao; Yamamoto, Gaku
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	7
Pages of publication	1588
a	9.6439 ± 0.0004 Å
b	11.2233 ± 0.0005 Å
c	20.4121 ± 0.0008 Å
α	74.692 ± 0.001°
β	87.418 ± 0.001°
γ	77.849 ± 0.001°
Cell volume	2083.08 ± 0.15 Å³
Cell temperature	233 K
Ambient diffraction temperature	233 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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