Crystallography Open Database

Information card for entry 7054366

Preview

Coordinates	7054366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 N6 O
Calculated formula	C21 H20 N6 O
SMILES	O.n1ccn(c1)c1cccc2c1N1CN(C2)c2c(C1)cccc2n1cncc1
Title of publication	Facile access to imidazole and imidazolium substituted dibenzo-diazocines
Authors of publication	Sathyanarayana, Arruri; Prabusankar, Ganesan
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	8
Pages of publication	3613
a	12.936 ± 0.0005 Å
b	9.8962 ± 0.0003 Å
c	15.4643 ± 0.0005 Å
α	90°
β	113.922 ± 0.004°
γ	90°
Cell volume	1809.64 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.065177
Residual factor for significantly intense reflections	0.057767
Weighted residual factors for all reflections included in the refinement	0.15714
Goodness-of-fit parameter for all reflections included in the refinement	1.04393
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Duplicate of	7054204
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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