Crystallography Open Database

Information card for entry 7051258

Preview

Coordinates	7051258.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3:1 molecular complex of phenazine and 5,10-dihydrophenazine
Formula	C48 H34 N8
Calculated formula	C48 H34 N8
SMILES	c1cc2nc3ccccc3nc2cc1.c1cc2nc3ccccc3nc2cc1.c1cc2Nc3c(cccc3)Nc2cc1.c1cc2nc3ccccc3nc2cc1
Title of publication	Role of weak hydrogen bonds in the crystal structures of phenazine, 5,10-dihydrophenazine and their 1:1 and 3:1 molecular complexes
Authors of publication	Thalladi, Venkat R.; Smolka, Tanja; Gehrke, Annette; Boese, Roland; Sustmann, Reiner
Journal of publication	New Journal of Chemistry
Year of publication	2000
Journal volume	24
Journal issue	3
Pages of publication	143
a	9.0262 ± 0.0015 Å
b	9.6761 ± 0.0015 Å
c	11.2416 ± 0.0018 Å
α	72.522 ± 0.002°
β	80.196 ± 0.003°
γ	77.597 ± 0.003°
Cell volume	908.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1112
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1579
Weighted residual factors for all reflections included in the refinement	0.2075
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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