Crystallography Open Database

Information card for entry 1545105

Preview

Coordinates	1545105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H49 B5 Cl Ir3
Calculated formula	C30 H49 B5 Cl Ir3
SMILES	[Ir]12345678([Ir]9%10%11%12%13%14%15([Ir]%16%17%18%19%20%21%22([c]%23([c]%19([c]%18([c]%17([c]%16%23C)C)C)C)C)[B]5%13(Cl)[BH]6%20[BH]57%21[BH]%14%22[BH]8%155)[c]5([c]9([c]%10(C)[c]%11([c]%125C)C)C)C)[c]5([c]2([c]3([c]4([c]15C)C)C)C)C
Title of publication	Synthesis, Chemistry, and Electronic Structures of Group 9 Metallaboranes.
Authors of publication	Borthakur, Rosmita; Kar, Sourav; Barik, Subrat Kumar; Bhattacharya, Somnath; Kundu, Gargi; Varghese, Babu; Ghosh, Sundargopal
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	3
Pages of publication	1524 - 1533
a	18.0776 ± 0.0006 Å
b	23.0282 ± 0.0009 Å
c	16.1926 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6740.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0899
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
193458 (current)	2017-03-04	cif/ Updating files of 1545104, 1545105, 1545106, 1545107, 1545108 Original log message: Adding full bibliography for 1545104--1545108.cif.	1545105.cif
190788	2017-01-21	cif/ Adding structures of 1545104, 1545105, 1545106, 1545107, 1545108 via cif-deposit CGI script.	1545105.cif