Crystallography Open Database

Information card for entry 1520328

1520327 << 1520328 >> 1520329

Preview

Coordinates	1520328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 Br N S
Calculated formula	C26 H22 Br N S
SMILES	C(=Nc1c(cc(cc1C)c1cc(c(C)s1)Br)C)(c1ccccc1)c1ccccc1
Title of publication	A Heteroaromatically Functionalized Hexamolybdate
Authors of publication	Healey, Merinda; Best, Stephen; Goerigk, Lars; Ritchie, Chris
Journal of publication	Inorganics
Year of publication	2015
Journal volume	3
Journal issue	2
Pages of publication	82
a	12.5989 ± 0.0005 Å
b	11.5694 ± 0.0005 Å
c	15.267 ± 0.0006 Å
α	90°
β	101.954 ± 0.004°
γ	90°
Cell volume	2177.09 ± 0.16 Å³
Cell temperature	130.1 ± 0.1 K
Ambient diffraction temperature	293.18 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1727
Goodness-of-fit parameter for all reflections included in the refinement	1.151
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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