Crystallography Open Database

Information card for entry 4500072

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Structure parameters

Formula	C46 H52 N6 O7
Calculated formula	C46 H52 N6 O7
SMILES	C(COc1ccc(N)cc1)(COc1ccc(N)cc1)(COc1ccc(N)cc1)COCC(COc1ccc(N)cc1)(COc1ccc(N)cc1)COc1ccc(N)cc1
Title of publication	Molecular Tectonics. Hydrogen-Bonded Networks Built from Tetra- and Hexaanilines
Authors of publication	Dominic Laliberté,; Thierry Maris; Eric Demers; Fatima Helzy; Mathieu Arseneault; James D. Wuest
Journal of publication	Cryst. Growth & Design
Year of publication	2005
Journal volume	5
Pages of publication	1451 - 1456
a	6.0353 ± 0.0002 Å
b	24.6349 ± 0.0006 Å
c	28.1607 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4186.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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