Crystallography Open Database

Information card for entry 4510390

Preview

Coordinates	4510390.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	brucinium N-(4-nitrobenzoyl)-L-alaninate 4.8-hydrate
Formula	C33 H45.6 N4 O13.8
Calculated formula	C33 H44.745 N4 O13.8
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	31.826 ± 0.006 Å
b	12.51 ± 0.003 Å
c	35.668 ± 0.003 Å
α	90°
β	104.98 ± 0.03°
γ	90°
Cell volume	13718 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.29
Residual factor for significantly intense reflections	0.0954
Weighted residual factors for significantly intense reflections	0.1553
Weighted residual factors for all reflections included in the refinement	0.2321
Goodness-of-fit parameter for all reflections included in the refinement	0.955
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4510390.cif
115653	2014-06-05	cif/ Updating files of 4510389, 4510390 Original log message: Adding full bibliography for 4510389--4510390.cif.	4510390.cif
109402	2014-04-12	cif/ Adding structures of 4510389, 4510390 via cif-deposit CGI script.	4510390.cif