Crystallography Open Database

Information card for entry 7119786

7119785 << 7119786 >> 7119787

Preview

Coordinates	7119786.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	9H-purine
Chemical name	Purine
Formula	C5 H4 N4
Calculated formula	C5 H4 N4
SMILES	n1cncc2[nH]cnc12
Title of publication	Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine.
Authors of publication	Ruggiero, Michael T.; Zeitler, J. Axel; Erba, Alessandro
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	26
Pages of publication	3781 - 3784
a	15.534 ± 0.005 Å
b	9.382 ± 0.003 Å
c	3.6126 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	526.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0871
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
194969 (current)	2017-04-05	cif/ Updating files of 7119786 Original log message: Adding full bibliography for 7119786.cif.	7119786.cif
194139	2017-03-10	cif/ Adding structures of 7119786 via cif-deposit CGI script.	7119786.cif