Crystallography Open Database

Information card for entry 7116508

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Coordinates	7116508.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2bromo3(2isopropylphenyl)3(4methoxyphenyl)3Hbenzo[f]chromene
Formula	C29 H25 Br O2
Calculated formula	C29 H25 Br O2
SMILES	BrC1=Cc2c(OC1(c1ccccc1C(C)C)c1ccc(OC)cc1)ccc1ccccc21
Title of publication	Rational molecular designs for drastic acceleration of the color-fading speed of photochromic naphthopyrans
Authors of publication	Katsutoshi Arai; Yoichi Kobayashi; Jiro Abe
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	3057
a	8.4379 ± 0.0003 Å
b	16.1157 ± 0.0006 Å
c	16.807 ± 0.0006 Å
α	90°
β	101.44 ± 0.0005°
γ	90°
Cell volume	2240.06 ± 0.14 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0258
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0589
Weighted residual factors for all reflections included in the refinement	0.0601
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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