Crystallography Open Database

Information card for entry 1572558

Preview

Coordinates	1572558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H60 F12 Fe N8 P2
Calculated formula	C52 H60 F12 Fe N8 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
Journal volume	15
Journal issue	38
Pages of publication	15625 - 15631
a	11.2151 ± 0.0007 Å
b	11.2151 ± 0.0007 Å
c	39.789 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	4334.1 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1274
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
295211 (current)	2024-10-06	cif/ Updating files of 1572557, 1572558, 1572559 Original log message: Adding full bibliography for 1572557--1572559.cif.	1572558.cif
294702	2024-09-11	cif/ Adding structures of 1572557, 1572558, 1572559 via cif-deposit CGI script.	1572558.cif