Crystallography Open Database

Information card for entry 1573978

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Coordinates	1573978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C132 H116 B2 Fe N6 O2
Calculated formula	C120 H88 B2 Fe N6
Title of publication	Thermal- and light-induced valence tautomerism with a concerted spin transition in an iron tris(diimine) complex.
Authors of publication	Janetzki, Jett T.; Brown, Dominic S.; Daumann, Florian; Ismail, I. Haseena; Gable, Robert W.; Hay, Moya A.; Mulder, Roger J.; Starikova, Alyona A.; Weber, Birgit; Giansiracusa, Marcus J.; Boskovic, Colette
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	14
Pages of publication	5857 - 5871
a	27.64 ± 0.006 Å
b	13.59 ± 0.003 Å
c	30.52 ± 0.006 Å
α	90°
β	113.51 ± 0.03°
γ	90°
Cell volume	10513 ± 5 Å³
Cell temperature	350 ± 0.2 K
Ambient diffraction temperature	350 ± 0.2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298833 (current)	2025-04-05	cif/ Updating files of 1573969, 1573970, 1573971, 1573972, 1573973, 1573974, 1573975, 1573976, 1573977, 1573978, 1573979 Original log message: Adding full bibliography for 1573969--1573979.cif.	1573978.cif
297839	2025-02-25	cif/ Adding structures of 1573969, 1573970, 1573971, 1573972, 1573973, 1573974, 1573975, 1573976, 1573977, 1573978, 1573979 via cif-deposit CGI script.	1573978.cif