Crystallography Open Database

Information card for entry 4510389

Preview

Coordinates	4510389.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	brucinium N-(4-nitrobenzoyl)-D-alaninate methanol disolvate
Formula	C35 H44 N4 O11
Calculated formula	C35 H44 N4 O11
SMILES	O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.[O-]C(=O)[C@H](NC(=O)c1ccc(N(=O)=O)cc1)C.OC.OC
Title of publication	Seventeen-Membered Water Cluster Resulting from Recognition of Solvated Anions on Brucinium Corrugated Layers
Authors of publication	Białońska, Agata; Ciunik, Zbigniew
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	5
Pages of publication	2621
a	7.668 ± 0.002 Å
b	12.341 ± 0.003 Å
c	35.548 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3363.9 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1049
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179650 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/03.	4510389.cif
115653	2014-06-05	cif/ Updating files of 4510389, 4510390 Original log message: Adding full bibliography for 4510389--4510390.cif.	4510389.cif
109402	2014-04-12	cif/ Adding structures of 4510389, 4510390 via cif-deposit CGI script.	4510389.cif