Crystallography Open Database

Information card for entry 7116509

Preview

Coordinates	7116509.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,3diphenyl2(pyren1yl)3Hbenzo[f]chromene
Formula	C41 H26 O
Calculated formula	C41 H26 O
SMILES	O1c2c(c3c(cc2)cccc3)C=C(c2c3c4c5c(ccc4cc2)cccc5cc3)C1(c1ccccc1)c1ccccc1
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	41.059 ± 0.002 Å
b	10.4431 ± 0.0006 Å
c	13.0847 ± 0.0008 Å
α	90°
β	98.557 ± 0.001°
γ	90°
Cell volume	5548 ± 0.5 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7116509.html