Crystallography Open Database

Information card for entry 7716542

Preview

Coordinates	7716542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C119 H107 Fe N5 O10
Calculated formula	C119 H107 Fe N5 O10
Title of publication	Vibrational properties of heme-nitrosoalkane complexes in comparison with those of their HNO analogs, and reactivity studies towards nitric oxide and Lewis acids.
Authors of publication	Harland, Jill B.; LaLonde, Ashley B.; Thomas, Diamond J.; Castella, Daniel G.; Kampf, Jeff W.; Zeller, Matthias; Alp, E. Ercan; Hu, Michael Y.; Zhao, Jiyong; Lehnert, Nicolai
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	33
Pages of publication	13906 - 13924
a	12.7311 ± 0.0002 Å
b	23.0067 ± 0.0004 Å
c	15.9889 ± 0.0011 Å
α	90°
β	93.621 ± 0.007°
γ	90°
Cell volume	4673.8 ± 0.3 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
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	0.0442
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
294559 (current)	2024-09-06	cif/ Updating files of 7716540, 7716541, 7716542, 7716543, 7716544 Original log message: Adding full bibliography for 7716540--7716544.cif.	7716542.cif
292740	2024-07-05	cif/ Adding structures of 7716540, 7716541, 7716542, 7716543, 7716544 via cif-deposit CGI script.	7716542.cif