Crystallography Open Database

Information card for entry 4033738

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Coordinates	4033738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C113 H82 Cu2 N4 O7 P4
Calculated formula	C113 H82 Cu2 N4 O7 P4
Title of publication	Redox Cascades and Making of a C-C Bond: 1,2-Benzodiazinyl Radicals and a Copper Complex of a Benzodiazine.
Authors of publication	Mondal, Sandip; Bera, Sachinath; Ghosh, Prasanta
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	4
Pages of publication	1871 - 1881
a	13.5237 ± 0.0006 Å
b	21.5116 ± 0.001 Å
c	16.3696 ± 0.0007 Å
α	90°
β	97.649 ± 0.002°
γ	90°
Cell volume	4719.8 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	1.172
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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