Crystallography Open Database

Information card for entry 1520670

1520669 << 1520670 >> 1520671

Preview

Coordinates	1520670.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H28 O14
Calculated formula	C44 H28 O14
SMILES	Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12.OC(=O)C
Title of publication	Solid Forms, Crystal Habits, and Solubility of Danthron
Authors of publication	Cheuk, Dominic; Khamar, Dikshitkumar; McArdle, Patrick; Rasmuson, Åke C.
Journal of publication	Journal of Chemical & Engineering Data
Year of publication	2015
Journal volume	60
Journal issue	7
Pages of publication	2110
a	19.7826 ± 0.0011 Å
b	11.0872 ± 0.0005 Å
c	30.0405 ± 0.0017 Å
α	90°
β	95.85 ± 0.006°
γ	90°
Cell volume	6554.6 ± 0.6 Å³
Cell temperature	151 ± 0.1 K
Ambient diffraction temperature	151 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1534
Residual factor for significantly intense reflections	0.0858
Weighted residual factors for significantly intense reflections	0.2588
Weighted residual factors for all reflections included in the refinement	0.3247
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
152861 (current)	2015-08-05	cif/ Updating files of 1520670 Original log message: Adding full bibliography for 1520670.cif.	1520670.cif
139650	2015-06-26	cif/ Adding structures of 1520670 via cif-deposit CGI script.	1520670.cif