Crystallography Open Database

Information card for entry 1501472

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Coordinates	1501472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H35 Cl Hg N4 O7
Calculated formula	C45 H35 Cl Hg N4 O7
SMILES	[Hg]1234(OC5=C(Oc6c(C5=[O]1)cccc6)c1ccccc1)[n]1ccccc1C[N]2(Cc1[n]3c(ccc1)c1ccccc1)Cc1[n]4c(ccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-]
Title of publication	Photochemically-induced dioxygenase-type CO-release reactivity of Group 12 metal flavonolate complexes
Authors of publication	Katarzyna Grubel; Brynna J. Laughlin; Thora R. Maltais; Rhett C. Smith; Atta M. Arif; Lisa M. Berreau
Journal of publication	Chemical Communications
Year of publication	2011
Journal volume	47
Journal issue	37
Pages of publication	10431 - 10433
a	11.4117 ± 0.0002 Å
b	16.3761 ± 0.0002 Å
c	20.9794 ± 0.0003 Å
α	90°
β	95.007 ± 0.0009°
γ	90°
Cell volume	3905.65 ± 0.1 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
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	0.0565
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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