Crystallography Open Database

Information card for entry 2311090

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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	7.808 ± 0.006 Å
b	5.943 ± 0.002 Å
c	8.097 ± 0.005 Å
α	90°
β	114.4 ± 0.05°
γ	90°
Cell volume	342.2 ± 0.4 Å³
Cell temperature	80 ± 2 K
Ambient diffraction temperature	80 ± 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	0.0461
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.8397 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311090.cif
195195	2017-04-05	cif/ Updating files of 2311087, 2311088, 2311089, 2311090 Original log message: Adding full bibliography for 2311087--2311090.cif.	2311090.cif
191136	2017-01-31	cif/ Adding structures of 2311090 via cif-deposit CGI script.	2311090.cif