Crystallography Open Database

Information card for entry 7133139

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Coordinates	7133139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H90 Cr K N4 O8
Calculated formula	C61 H90 Cr K N4 O8
Title of publication	Reduction of (pddi)Cr reveals redox noninnocence via C-C bond formation amidst competing electrophilicity: [(cpta)CrMen]- (n = 0, 1) and [(pta)Cr]-
Authors of publication	D'Arpino, Alexander A; MacMillan, Samantha N.; Wolczanski, Peter T.; Cundari, Thomas R.; Krumov, Mihail R.
Journal of publication	Chemical Communications
Year of publication	2024
a	11.7863 ± 0.0001 Å
b	14.0237 ± 0.0002 Å
c	19.3145 ± 0.0003 Å
α	85.096 ± 0.001°
β	78.035 ± 0.001°
γ	75.843 ± 0.001°
Cell volume	3026.2 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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