Crystallography Open Database

Information card for entry 7045308

Preview

Coordinates	7045308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H36 B10 N2 O2 Zr
Calculated formula	C21 H36 B10 N2 O2 Zr
SMILES	[Zr]123456789%10([cH]%11[cH]6[cH]5[cH]4[cH]3%11)([cH]3[cH]2[cH]7[cH]8[cH]93)N(/[N]1=C/C(=O)OC)CC([C]1234[C]567%10[BH]891[BH]1%105[BH]5%116[BH]627[BH]27%11[BH]%11%105[BH]591[BH]138[BH]462[BH]7%1151)CCCC
Title of publication	Synthesis of carborane-fused carbo- and heterocycles via zirconacyclopentane intermediates.
Authors of publication	Cui, Chun-Xiao; Ren, Shikuo; Qiu, Zaozao; Xie, Zuowei
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	7
Pages of publication	2453 - 2459
a	9.7113 ± 0.0018 Å
b	10.502 ± 0.002 Å
c	13.566 ± 0.003 Å
α	79.777 ± 0.004°
β	72.418 ± 0.003°
γ	88.988 ± 0.003°
Cell volume	1297 ± 0.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	0.851
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
229781 (current)	2019-11-17	cif/ Updating files of 7045305, 7045306, 7045307, 7045308 Original log message: Adding full bibliography for 7045305--7045308.cif.	7045308.cif
205297	2018-01-17	cif/ Adding structures of 7045305, 7045306, 7045307, 7045308 via cif-deposit CGI script.	7045308.cif