Crystallography Open Database

Information card for entry 7128166

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Structure parameters

Formula	C30 H18 N4
Calculated formula	C30 H18 N4
Title of publication	The kinetics and mechanism of interconversion within a system of [Fe<sub>2</sub>L<sub>3</sub>]<sup>4+</sup> helicates and [Fe<sub>4</sub>L<sub>6</sub>]<sup>8+</sup> cages.
Authors of publication	Siddique, Rashid G.; Arachchige, Kasun S. A.; Al-Fayaad, Hydar A; Brock, Aidan J.; Micallef, Aaron S.; Luis, Ena T.; Thoburn, John D.; McMurtrie, John C.; Clegg, Jack K.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	40
Pages of publication	4918 - 4921
a	11.112 ± 0.002 Å
b	12.5 ± 0.003 Å
c	15.599 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2166.7 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1302
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.7108 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7128166.cif
265883	2021-06-05	cif/ Updating files of 7128164, 7128165, 7128166, 7128167, 7128168, 7128169 Original log message: Adding full bibliography for 7128164--7128169.cif.	7128166.cif
264214	2021-04-16	cif/ Adding structures of 7128164, 7128165, 7128166, 7128167, 7128168, 7128169 via cif-deposit CGI script.	7128166.cif