Crystallography Open Database

Information card for entry 4344452

Preview

Coordinates	4344452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 B Cl3 F18 N8 O4 Zn
Calculated formula	C19 H10 B Cl F18 N8 O4 Zn
SMILES	[Zn]12([n]3n(c(cc3C(F)(F)F)C(F)(F)F)[BH](n3[n]1c(cc3C(F)(F)F)C(F)(F)F)n1[n]2c(cc1C(F)(F)F)C(F)(F)F)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-]
Title of publication	Zinc(II)-Mediated Carbene Insertion into C-H Bonds in Alkanes.
Authors of publication	Kulkarni, Naveen V.; Dash, Chandrakanta; Jayaratna, Naleen B.; Ridlen, Shawn G.; Karbalaei Khani, Sarah; Das, Animesh; Kou, Xiaodi; Yousufuddin, Muhammed; Cundari, Thomas R.; Dias, H. V. Rasika
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	23
Pages of publication	11043 - 11045
a	12.947 ± 0.0012 Å
b	14.3993 ± 0.0013 Å
c	18.3661 ± 0.0017 Å
α	90°
β	97.569 ± 0.001°
γ	90°
Cell volume	3394.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
173576 (current)	2016-01-06	cif/ Updating files of 4344452 Original log message: Adding full bibliography for 4344452.cif.	4344452.cif
170430	2015-11-21	cif/ Adding structures of 4344452 via cif-deposit CGI script.	4344452.cif