Crystallography Open Database

Information card for entry 7714707

Preview

Coordinates	7714707.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H72 Ba F6 N12 O12 S2
Calculated formula	C37.9998 H72 Ba F6 N12 O12 S1.9998
Title of publication	Coordination chemistry effects of the space-demanding solvent molecule <i>N</i>,<i>N</i>'-dimethylpropyleneurea.
Authors of publication	Lundberg, Daniel; Lindqvist-Reis, Patric; Łyczko, Krzysztof; Eriksson, Lars; Persson, Ingmar
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	4
Pages of publication	1817 - 1832
a	13.9909 ± 0.0003 Å
b	13.9909 ± 0.0003 Å
c	8.439 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	1430.58 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1424
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	1.206
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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