Crystallography Open Database

Information card for entry 2022393

2022392 << 2022393 >> 2022394

Preview

Coordinates	2022393.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3,3-Bis([1,1'-biphenyl]-4-yl)-3<i>H</i>-naphtho[2,1-<i>b</i>]pyran
Formula	C37 H26 O
Calculated formula	C37 H26 O
SMILES	O1c2ccc3ccccc3c2C=CC1(c1ccc(cc1)c1ccccc1)c1ccc(cc1)c1ccccc1
Title of publication	Study of naphthopyran derivatives: structure and photochromic properties in solution and in polymer film
Authors of publication	Shi, Linqi; Sun, Zipei; Tian, Jiajie; Huang, Yaodong; Meng, Jiben
Journal of publication	Acta Crystallographica Section C
Year of publication	2021
Journal volume	77
Journal issue	7
a	10.96 ± 0.004 Å
b	23.88 ± 0.008 Å
c	20.385 ± 0.007 Å
α	90°
β	103.941 ± 0.005°
γ	90°
Cell volume	5178 ± 3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	3
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	0.0855
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1776
Weighted residual factors for all reflections included in the refinement	0.192
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266525 (current)	2021-06-17	cif/ hkl/ Adding structures of 2022392, 2022393 via cif-deposit CGI script.	2022393.cif