Crystallography Open Database

Information card for entry 1571751

Preview

Coordinates	1571751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C192 H144 Br F18 Fe2 N36 O4 P3
Calculated formula	C180 H120 Br F18 Fe2 N36 P3
Title of publication	Engineered π⋯π interactions favour supramolecular dimers X@[FeL<sub>3</sub>]<sub>2</sub> (X = Cl, Br, I): solid state and solution structure.
Authors of publication	Risa, Arnau; Barrios, Leoní A; Diego, Rosa; Roubeau, Olivier; Aleshin, Dmitry Y.; Nelyubina, Yulia; Novikov, Valentin; Teat, Simon J.; Ribas-Ariño, Jordi; Aromí, Guillem
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	24
Pages of publication	9047 - 9053
a	26.5373 ± 0.0007 Å
b	26.5373 ± 0.0007 Å
c	26.5373 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	18688.3 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	198
Hermann-Mauguin space group symbol	P 21 3
Hall space group symbol	P 2ac 2ab 3
Residual factor for all reflections	0.0889
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.2073
Weighted residual factors for all reflections included in the refinement	0.2223
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.7288 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
292851 (current)	2024-07-05	cif/ Updating files of 1571750, 1571751, 1571752 Original log message: Adding full bibliography for 1571750--1571752.cif.	1571751.cif
292135	2024-06-01	cif/ Adding structures of 1571750, 1571751, 1571752 via cif-deposit CGI script.	1571751.cif