Crystallography Open Database

Information card for entry 2311088

Preview

Coordinates	2311088.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8
Calculated formula	C10 H8
SMILES	c1cc2c(cccc2)cc1
Title of publication	Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to <small>L</small>-alanine, naphthalene and xylitol
Authors of publication	Hoser, Anna A.; Madsen, Anders Ø.
Journal of publication	Acta Crystallographica Section A
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	102 - 114
a	7.8248 ± 0.0002 Å
b	5.9349 ± 0.0001 Å
c	8.0997 ± 0.0002 Å
α	90°
β	114.441 ± 0.002°
γ	90°
Cell volume	342.438 ± 0.015 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
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	0.0517
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	0.25
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
219800 (current)	2019-10-28	cif/2 Fixing Z values and formulae	2311088.cif
195195	2017-04-05	cif/ Updating files of 2311087, 2311088, 2311089, 2311090 Original log message: Adding full bibliography for 2311087--2311090.cif.	2311088.cif
191134	2017-01-31	cif/ Adding structures of 2311088 via cif-deposit CGI script.	2311088.cif