Crystallography Open Database

Information card for entry 4513547

Preview

Coordinates	4513547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C204 H336 N46 O59 P4
Calculated formula	C204 H336 N46 O59 P4
Title of publication	Self-Assembly of a Tris(Urea) Receptor as Tetrahedral Cage for the Encapsulation of a Discrete Tetrameric Mixed Phosphate Cluster (H2PO4‒•HPO42‒)2
Authors of publication	Chutia, Romen; Dey, Sandeep Kumar; Das, Gopal
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	10
Pages of publication	4993
a	25.5951 ± 0.0007 Å
b	29.3619 ± 0.0009 Å
c	36.2011 ± 0.0015 Å
α	90°
β	109.597 ± 0.002°
γ	90°
Cell volume	25630 ± 1.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.391
Residual factor for significantly intense reflections	0.135
Weighted residual factors for significantly intense reflections	0.293
Weighted residual factors for all reflections included in the refinement	0.3814
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4513547.cif
170046	2015-11-06	cif/ Updating files of 4513547, 4513548, 4513549 Original log message: Adding full bibliography for 4513547--4513549.cif.	4513547.cif
153736	2015-08-28	cif/ Adding structures of 4513547, 4513548, 4513549 via cif-deposit CGI script.	4513547.cif