Crystallography Open Database

Information card for entry 1541904

1541903 << 1541904 >> 1541905

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Coordinates	1541904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H36 Cl2 Fe N10 O11
Calculated formula	C39 H36 Cl2 Fe N10 O11
SMILES	[Fe]1234([n]5[nH]c(c6c(OC)cccc6)cc5c5[n]1c(ccc5)c1[n]2[nH]c(c1)c1c(OC)cccc1)[n]1[nH]ccc1c1[n]3c(ccc1)c1[n]4[nH]cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=C(C)C
Title of publication	Snapshots of a solid-state transformation: coexistence of three phases trapped in one crystal
Authors of publication	Aromí, G.; Beavers, C. M.; Sánchez Costa, J.; Craig, G. A.; Mínguez Espallargas, G.; Orera, A.; Roubeau, O.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	4
Pages of publication	2907
a	13.085 ± 0.006 Å
b	13.381 ± 0.006 Å
c	14.139 ± 0.007 Å
α	72.092 ± 0.006°
β	69.882 ± 0.007°
γ	70.219 ± 0.006°
Cell volume	2135.6 ± 1.7 Å³
Cell temperature	260 ± 2 K
Ambient diffraction temperature	260 ± 2 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	0.1404
Residual factor for significantly intense reflections	0.0911
Weighted residual factors for significantly intense reflections	0.2534
Weighted residual factors for all reflections included in the refinement	0.2849
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
181581 (current)	2016-04-05	cif/ Updating files of 1541896, 1541897, 1541898, 1541899, 1541900, 1541901, 1541902, 1541903, 1541904 Original log message: Adding full bibliography for 1541896--1541904.cif.	1541904.cif
173540	2016-01-06	cif/ Adding structures of 1541896, 1541897, 1541898, 1541899, 1541900, 1541901, 1541902, 1541903, 1541904 via cif-deposit CGI script.	1541904.cif