Crystallography Open Database

Information card for entry 4110649

Preview

Coordinates	4110649.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H36 N5 O9
Calculated formula	C33 H36 N5 O9
Title of publication	Solid-State Acid-Base Interactions in Complexes of Heterocyclic Bases with Dicarboxylic Acids: Crystallography, Hydrogen Bond Analysis, and 15N NMR Spectroscopy
Authors of publication	Z. Jane Li; Yuriy Abramov; Jon Bordner; Jason Leonard; Ales Medek; Andrew V. Trask
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	8199 - 8210
a	29.1414 ± 0.0011 Å
b	5.1132 ± 0.0002 Å
c	44.2072 ± 0.0017 Å
α	90°
β	103.652 ± 0.001°
γ	90°
Cell volume	6401 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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