Crystallography Open Database

Information card for entry 8000204

Preview

Coordinates	8000204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H33 Cl3 N4
Calculated formula	C47 H33 Cl3 N4
SMILES	ClC(Cl)Cl.n1c2n(C3(N=C4C(=N3)c3c(cccc3)c3c4cccc3)c3cc4CCc5cc2c(cc5)CCc3cc4)c(c2ccccc2)c1c1ccccc1
Title of publication	Remarkable Acceleration for Back-Reaction of a Fast Photochromic Molecule
Authors of publication	Harada, Yuka; Hatano, Sayaka; Kimoto, Atsushi; Abe, Jiro
Journal of publication	The Journal of Physical Chemistry Letters
Year of publication	2010
Journal volume	1
Journal issue	7
Pages of publication	1112
a	12.347 ± 0.002 Å
b	13.031 ± 0.004 Å
c	13.621 ± 0.002 Å
α	107.495 ± 0.003°
β	115.25 ± 0.002°
γ	93.094 ± 0.003°
Cell volume	1847.8 ± 0.7 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1442
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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