Crystallography Open Database

Information card for entry 1572559

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Coordinates	1572559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H50 Cl6 F18 Fe N10 P2
Calculated formula	C53 H50 Cl6 F18 Fe N10 P2
Title of publication	Stereogenic-at-iron mesoionic carbene complex for enantioselective C–H amidation
Authors of publication	Demirel, Nemrud; Dawor, Mahiob; Nadler, Greta; Ivlev, Sergei I.; Meggers, Eric
Journal of publication	Chemical Science
Year of publication	2024
a	12.2526 ± 0.0005 Å
b	13.4256 ± 0.0004 Å
c	20.2744 ± 0.0008 Å
α	84.787 ± 0.001°
β	80.556 ± 0.001°
γ	76.504 ± 0.001°
Cell volume	3194.3 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0682
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1488
Weighted residual factors for all reflections included in the refinement	0.1539
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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