Crystallography Open Database

Information card for entry 2022392

2022391 << 2022392 >> 2022393

Preview

Coordinates	2022392.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3,3-Bis(naphthalen-1-yl)-3<i>H</i>-naphtho[2,1-<i>b</i>]pyran
Formula	C33 H22 O
Calculated formula	C33 H22 O
SMILES	O1c2ccc3ccccc3c2C=CC1(c1cccc2ccccc12)c1cccc2ccccc12
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	9.99 ± 0.003 Å
b	10.7 ± 0.004 Å
c	11.016 ± 0.004 Å
α	80.865 ± 0.016°
β	73.669 ± 0.019°
γ	82.3 ± 0.02°
Cell volume	1110.7 ± 0.7 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 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	0.067
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	2022392.cif