Crystallography Open Database

Information card for entry 7127614

Preview

Coordinates	7127614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H60 Fe K N2 O6 P2
Calculated formula	C34 H60 Fe K N2 O6 P2
SMILES	[Fe]12345678([p]9[c]1([c]2([c]3([c]49C)C)C)C)[p]1[c]5([c]6([c]7([c]81C)C)C)C.[K]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9
Title of publication	Low-spin 1,1'-diphosphametallocenates of chromium and iron.
Authors of publication	Greer, Samuel M.; Üngor, Ökten; Beattie, Ross J.; Kiplinger, Jaqueline L.; Scott, Brian L.; Stein, Benjamin W.; Goodwin, Conrad A. P.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	5
Pages of publication	595 - 598
a	10.1947 ± 0.0002 Å
b	14.2373 ± 0.0004 Å
c	15.0677 ± 0.0003 Å
α	62.275 ± 0.002°
β	85.84 ± 0.002°
γ	87.045 ± 0.002°
Cell volume	1930.42 ± 0.08 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 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	0.054
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261536 (current)	2021-02-05	cif/ Updating files of 7127612, 7127613, 7127614, 7127615, 7127616, 7127617, 7127618, 7127619 Original log message: Adding full bibliography for 7127612--7127619.cif.	7127614.cif
259968	2020-12-19	cif/ Adding structures of 7127612, 7127613, 7127614, 7127615, 7127616, 7127617, 7127618, 7127619 via cif-deposit CGI script.	7127614.cif