Crystallography Open Database

Information card for entry 7158064

Preview

Coordinates	7158064.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,6-bis(diphenylbismuthanyl)-10,11-dihydrodibenzo[b,f]oxepine
Formula	C38 H30 Bi2 O
Calculated formula	C38 H30 Bi2 O
SMILES	[Bi](c1ccccc1)(c1ccccc1)c1c2Oc3c([Bi](c4ccccc4)c4ccccc4)cccc3CCc2ccc1
Title of publication	Dibismuthanes in catalysis: from synthesis and characterization to redox behavior towards oxidative cleavage of 1,2-diols.
Authors of publication	Magre, Marc; Kuziola, Jennifer; Nöthling, Nils; Cornella, Josep
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	22
Pages of publication	4922 - 4929
a	10.6951 ± 0.0017 Å
b	10.8286 ± 0.0012 Å
c	13.7009 ± 0.0008 Å
α	83.462 ± 0.006°
β	88.592 ± 0.009°
γ	79.178 ± 0.012°
Cell volume	1548.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.0613
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267231 (current)	2021-07-05	cif/ Updating files of 7158061, 7158062, 7158063, 7158064, 7158065, 7158066, 7158067, 7158068 Original log message: Adding full bibliography for 7158061--7158068.cif.	7158064.cif
265035	2021-05-07	cif/ Adding structures of 7158061, 7158062, 7158063, 7158064, 7158065, 7158066, 7158067, 7158068 via cif-deposit CGI script.	7158064.cif