Crystallography Open Database

Information card for entry 1551214

Preview

Coordinates	1551214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H86 B2 Ca N16 O4 P4
Calculated formula	C44 H86 B2 Ca N16 O4 P4
SMILES	N(C)(C)P(=[O][Ca]1(N2B(B3N1c1c4c(N3)cccc4ccc1)Nc1cccc3c1c2ccc3)([O]=P(N(C)C)(N(C)C)N(C)C)[O]=P(N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C.P(=O)(N(C)C)(N(C)C)N(C)C
Title of publication	Alkaline-earth metallacyclic complexes bearing a diborane-bridged tetraamide ligand: synthesis, structure and fluorescence property.
Authors of publication	Li, Nan; Zhao, Zifeng; Yu, Chao; Wu, Botao; Bian, Zuqiang; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	25
Pages of publication	9067 - 9071
a	22.1723 ± 0.0009 Å
b	14.0207 ± 0.0005 Å
c	20.0498 ± 0.0008 Å
α	90°
β	106.43 ± 0.004°
γ	90°
Cell volume	5978.4 ± 0.4 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	7
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	0.1004
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.2082
Weighted residual factors for all reflections included in the refinement	0.2216
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
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
224213 (current)	2019-11-08	cif/ Updating files of 1551209, 1551210, 1551211, 1551212, 1551213, 1551214 Original log message: Adding full bibliography for 1551209--1551214.cif.	1551214.cif
215694	2019-06-05	cif/ Adding structures of 1551209, 1551210, 1551211, 1551212, 1551213, 1551214 via cif-deposit CGI script.	1551214.cif