Crystallography Open Database

Information card for entry 1501624

Preview

Coordinates	1501624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C85 H116 N24 O12
Calculated formula	C85 H116 N24 O12
SMILES	C(c1ccc(cc1)Nc1nc(nc(n1)NCC=C)NCC=C)(c1ccc(cc1)Nc1nc(nc(n1)NCC=C)NCC=C)(c1ccc(cc1)Nc1nc(nc(n1)NCC=C)NCC=C)c1ccc(cc1)Nc1nc(nc(n1)NCC=C)NCC=C.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1
Title of publication	Designing Permeable Molecular Crystals That React with External Agents To Give Crystalline Products
Authors of publication	Philippe Brunet; Eric Demers; Thierry Maris; Gary D. Enright; James D. Wuest
Journal of publication	Angewandte Chemie International Edition
Year of publication	2003
Journal volume	42
Pages of publication	5303 - 5306
a	23.0674 ± 0.0006 Å
b	23.0674 ± 0.0006 Å
c	16.1892 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	8614.4 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0974
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.2306
Weighted residual factors for all reflections included in the refinement	0.2493
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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