Crystallography Open Database

Information card for entry 4509877

Preview

Coordinates	4509877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H68 N20 Na2 O14
Calculated formula	C49 H68 N20 Na2 O14
SMILES	[Na+].[Na+].O=C(NCCN(CCNC(=O)Nc1ccncc1)CCNC(=O)Nc1ccncc1)Nc1ccncc1.O.O.O=C(NCCN(CCNC(=O)Nc1ccncc1)CCNC(=O)Nc1ccncc1)Nc1ccncc1.O.O.C(=O)([O-])[O-]
Title of publication	Chloride Encapsulation by a Tripodal Tris(4-pyridylurea) Ligand and Effects of Countercations on the Secondary Coordination Sphere
Authors of publication	Zhang, Rui; Zhao, Yanxia; Wang, Jiamin; Ji, Liguo; Yang, Xiao-Juan; Wu, Biao
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	544
a	11.948 ± 0.004 Å
b	12.066 ± 0.004 Å
c	12.125 ± 0.004 Å
α	65.2 ± 0.004°
β	72.767 ± 0.004°
γ	69.079 ± 0.004°
Cell volume	1459.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1433
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
183806 (current)	2016-06-20	cif/4-7: Fixing some wrong Z values.	4509877.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4509877.cif
104100	2014-03-10	cif/ Adding structures of 4509869, 4509870, 4509871, 4509872, 4509873, 4509874, 4509875, 4509876, 4509877, 4509878 via cif-deposit CGI script.	4509877.cif