Crystallography Open Database

Information card for entry 1520327

1520326 << 1520327 >> 1520328

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Coordinates	1520327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H84 Br Mo6 N3 O18 S
Calculated formula	C29 H48 Br Mo6 N2 O18 S
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	11.03023 ± 0.00016 Å
b	16.9232 ± 0.0002 Å
c	32.4507 ± 0.0005 Å
α	90°
β	98.8238 ± 0.0013°
γ	90°
Cell volume	5985.78 ± 0.15 Å³
Cell temperature	130.01 ± 0.1 K
Ambient diffraction temperature	130.01 ± 0.1 K
Number of distinct elements	7
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	0.0898
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.2332
Weighted residual factors for all reflections included in the refinement	0.2471
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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