Crystallography Open Database

Information card for entry 7210166

Preview

Coordinates	7210166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H36 B14 N6 O26
Calculated formula	C8 H36 B14 N6 O26
SMILES	[B@@]123OB(O)O[B@@]4(OB(OB(O4)OB4OB(O[B@@]5(OB(O)O[B@]6(OB(O)OB(O6)OB(OB(O1)O)O3)O5)O4)O)O)O2.C(C[NH3+])NCC[NH3+].C(CNCC[NH3+])[NH3+]
Title of publication	From discrete borate cluster to three-dimensional open framework
Authors of publication	Wu, Lian-Zhi; Cheng, Lin; Shen, Jin-Ni; Yang, Guo-Yu
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	22
Pages of publication	4483
a	9.4493 ± 0.0007 Å
b	8.7865 ± 0.0005 Å
c	21.4735 ± 0.0013 Å
α	90°
β	113.836 ± 0.005°
γ	90°
Cell volume	1630.8 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1052
Residual factor for significantly intense reflections	0.0896
Weighted residual factors for significantly intense reflections	0.2532
Weighted residual factors for all reflections included in the refinement	0.2735
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
180432 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/01.	7210166.cif
87049	2013-07-13	cif/ Adding structures of 7210166, 7210167 via cif-deposit CGI script.	7210166.cif