Crystallography Open Database

Information card for entry 4519006

4519005 << 4519006 >> 4519007

Preview

Coordinates	4519006.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Py-MBP
Formula	C36 H25 N2 O2.5
Calculated formula	C36 H25 N2 O2.5
SMILES	O1c2c(c(C#Cc3ccncc3)c(OC)cc2C#Cc2ccncc2)C=CC1(c1ccccc1)c1ccccc1.O
Title of publication	Contrasting Photochromic and Acidochromic Behaviors of Pyridyl- and Pyrimidylethynylated Mono- and Bis-Benzopyrans.
Authors of publication	Mukhopadhyay, Arindam; Jindal, Swati; Maka, Vijay Kumar; Moorthy, Jarugu Narasimha
Journal of publication	ACS omega
Year of publication	2021
Journal volume	6
Journal issue	32
Pages of publication	21113 - 21124
a	21.622 ± 0.001 Å
b	14.9773 ± 0.001 Å
c	16.9507 ± 0.0009 Å
α	90°
β	107.267 ± 0.002°
γ	90°
Cell volume	5241.9 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
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	0.1004
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
302124 (current)	2025-09-12	cif/4 and cif/7: Fixing Z values and formulae	4519006.cif
268431	2021-09-03	cif/ Adding structures of 4519006 via cif-deposit CGI script.	4519006.cif