Crystallography Open Database

Information card for entry 7217884

Preview

Coordinates	7217884.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-phenyl-1-(1,1-dimethylethyl06,7-dihydro-1H-
Formula	C15 H16 N4 O
Calculated formula	C15 H16 N4 O
SMILES	n1(c2c(c(n[nH]c2=O)c2ccccc2)cn1)C(C)(C)C
Title of publication	Energetic and Topological Approach for Characterization of Supramolecular Clusters in Organic Crystals
Authors of publication	Frizzo, Clarissa Piccinin; Martins, Marcos A. P.; Tier, Aniele; Gindri, Izabelle M.; Meyer, Alexandre R.; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Anna C. L.
Journal of publication	RSC Adv.
Year of publication	2014
a	6.2936 ± 0.0004 Å
b	8.6404 ± 0.0005 Å
c	13.6969 ± 0.0007 Å
α	104.214 ± 0.003°
β	95.59 ± 0.003°
γ	105.184 ± 0.003°
Cell volume	686.33 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7217884.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7217884.cif
122727	2014-09-03	cif/ Adding structures of 7217881, 7217882, 7217883, 7217884, 7217885, 7217886 via cif-deposit CGI script.	7217884.cif