Crystallography Open Database

Information card for entry 4512402

Preview

Coordinates	4512402.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	brucine 3.86-hydrate
Chemical name	brucine 3.86-hydrate
Formula	C23 H33.67 N2 O7.86
Calculated formula	C23 H32.717 N2 O7.855
Title of publication	Discrete Cuboidal 15- and 16-Membered Water Clusters in Brucine 3.86-Hydrate, Water Release and Its Consequences
Authors of publication	Białońska, Agata; Ciunik, Zbigniew; Ilczyszyn, Maria M.; Siczek, Miłosz
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	12
Pages of publication	6537
a	25.07 ± 0.005 Å
b	12.353 ± 0.002 Å
c	17.111 ± 0.003 Å
α	90°
β	122.56 ± 0.03°
γ	90°
Cell volume	4466 ± 2 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	0.0704
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	0.922
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
179671 (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 4/51/24.	4512402.cif
131345	2015-02-07	cif/ Updating files of 4512402, 4512403 Original log message: Adding full bibliography for 4512402--4512403.cif.	4512402.cif
127620	2014-11-21	cif/ Adding structures of 4512402, 4512403 via cif-deposit CGI script.	4512402.cif