Crystallography Open Database

Information card for entry 7115342

Preview

Coordinates	7115342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H24 N4
Calculated formula	C36 H26 N4
SMILES	[nH]1c(nc(c1c1ccccc1)c1ccccc1)c1c(c2[nH]c(c(n2)c2ccccc2)c2ccccc2)cccc1
Title of publication	Pentaarylbiimidazole, PABI: an easily synthesized fast photochromic molecule with superior durability
Authors of publication	Hiroaki Yamashita; Jiro Abe
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	8468
a	9.0514 ± 0.0011 Å
b	12.8065 ± 0.0011 Å
c	12.889 ± 0.0015 Å
α	98.181 ± 0.001°
β	107.151 ± 0.001°
γ	103.624 ± 0.001°
Cell volume	1350.9 ± 0.3 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0617
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections included in the refinement	1.322
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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