Crystallography Open Database

Information card for entry 7226538

Preview

Coordinates	7226538.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	compound 1
Formula	C95 H74 B2 Cl6 Fe N16
Calculated formula	C95 H70 B2 Cl6 Fe N16
Title of publication	From six-coordinate to eight-coordinate iron(ii) complexes with pyridyltriazolo-pyridine frameworks
Authors of publication	Adam, Rosa; Ballesteros-Garrido, Rafael; Ferrer, Sacramento; Abarca, Belén; Ballesteros, Rafael; Real, José Antonio; Muñoz, M. Carmen
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	41
Pages of publication	7950
a	14.095 ± 0.0005 Å
b	15.667 ± 0.0005 Å
c	21.182 ± 0.0008 Å
α	86.503 ± 0.003°
β	76.211 ± 0.003°
γ	69.422 ± 0.003°
Cell volume	4251.6 ± 0.3 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 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	0.1551
Residual factor for significantly intense reflections	0.0909
Weighted residual factors for significantly intense reflections	0.2557
Weighted residual factors for all reflections included in the refinement	0.3255
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188078 (current)	2016-11-08	cif/ Updating files of 7226538, 7226539 Original log message: Adding full bibliography for 7226538--7226539.cif.	7226538.cif
186550	2016-09-14	cif/ Adding structures of 7226538, 7226539 via cif-deposit CGI script.	7226538.cif