Crystallography Open Database

Information card for entry 1566188

Preview

Coordinates	1566188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 N O2
Calculated formula	C8 H7 N O2
SMILES	c1(c(cc2c(c1)[nH]cc2)O)O
Title of publication	Exciton interactions in helical crystals of a hydrogen-bonded eumelanin monomer
Authors of publication	Sasikumar, Devika; Vinod, Kavya; Sunny, Jeswin; Hariharan, Mahesh
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	8
Pages of publication	2331 - 2338
a	5.862 ± 0.003 Å
b	7.712 ± 0.004 Å
c	14.907 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	673.9 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
273351 (current)	2022-03-05	cif/ Updating files of 1566188 Original log message: Adding full bibliography for 1566188.cif.	1566188.cif
272306	2022-01-28	cif/ Adding structures of 1566188 via cif-deposit CGI script.	1566188.cif