Crystallography Open Database

Information card for entry 1541902

1541901 << 1541902 >> 1541903

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Coordinates	1541902.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)c1ccccc1OC)[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	13.0297 ± 0.0008 Å
b	13.2995 ± 0.0009 Å
c	14.0177 ± 0.0009 Å
α	71.801 ± 0.005°
β	69.822 ± 0.004°
γ	70.752 ± 0.004°
Cell volume	2097.8 ± 0.2 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 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	0.1228
Residual factor for significantly intense reflections	0.1052
Weighted residual factors for significantly intense reflections	0.2974
Weighted residual factors for all reflections included in the refinement	0.3116
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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.	1541902.cif
173540	2016-01-06	cif/ Adding structures of 1541896, 1541897, 1541898, 1541899, 1541900, 1541901, 1541902, 1541903, 1541904 via cif-deposit CGI script.	1541902.cif