Crystallography Open Database

Information card for entry 7708129

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Coordinates	7708129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H28 Br F6 N4 Os P
Calculated formula	C23 H28 Br F6 N4 Os P
SMILES	[Os]123456(Br)([n]7ccccc7N=[N]1c1ccc(cc1)N(C)C)[cH]1[cH]2[c]3([cH]4[cH]5[c]61C(C)C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	NMR studies of group 8 metallodrugs: <sup>187</sup>Os-enriched organo-osmium half-sandwich anticancer complex.
Authors of publication	Needham, Russell J.; Prokes, Ivan; Habtemariam, Abraha; Romero-Canelón, Isolda; Clarkson, Guy J.; Sadler, Peter J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	37
Pages of publication	12970 - 12981
a	8.3437 ± 0.0002 Å
b	12.5387 ± 0.0004 Å
c	12.6785 ± 0.0003 Å
α	85.454 ± 0.003°
β	79.477 ± 0.002°
γ	82.453 ± 0.003°
Cell volume	1290.73 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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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