Crystallography Open Database

Information card for entry 2011941

2011940 << 2011941 >> 2011942

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2011941.hkl
Original IUCr paper	HTML

Structure parameters

Common name	5,7-dimethyl-1,2-diphenyl-6-(4,5-benzo-1,3-dithiol-2-ylidene)- C~1~-homobasketane
Chemical name	5,7-dimethyl-1,2-diphenyl-6-(1,3-benzodithiol-2-ylidene) pentacyclo[5.4.0.0^2,5^.0^3,11^.0^4,8^]undecane
Formula	C32 H28 S2
Calculated formula	C32 H28 S2
SMILES	S1C(Sc2c1cccc2)=C1[C@]2([C@]3([C@]4([C@@]1([C@H]1[C@@H]2[C@@H]3[C@@H]4CC1)C)c1ccccc1)c1ccccc1)C.S1C(Sc2c1cccc2)=C1[C@@]2([C@@]3([C@@]4([C@]1([C@@H]1[C@H]2[C@H]3[C@H]4CC1)C)c1ccccc1)c1ccccc1)C
Title of publication	A molecule with a <i>C</i>~1~-homobasketane framework
Authors of publication	Tomura, Masaaki; Yamashita, Yoshiro
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	5
Pages of publication	619 - 620
a	9.7467 ± 0.0012 Å
b	14.2911 ± 0.0018 Å
c	9.2122 ± 0.0011 Å
α	94.091 ± 0.011°
β	95.769 ± 0.011°
γ	70.809 ± 0.009°
Cell volume	1204.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.117
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

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