Crystallography Open Database

Information card for entry 7706019

Preview

Coordinates	7706019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H32 B9 Ir S
Calculated formula	C15 H32 B9 Ir S
SMILES	[Ir]1234567([C]89%10%11[C]%12%13%14(CCC8)[BH]849[BH]49%13[B]%1368([S](C)C)[BH]687[BH]75%10[BH]5%11%12[BH]%1067[BH]%1445[BH]9%138%10)[CH]4=[CH]1CC[CH]2=[CH]3CC4
Title of publication	Pathway bifurcations in the cage rearrangement of metallacarboranes: experimental and computational evidence.
Authors of publication	Vinogradov, Mikhail M.; Nesterov, Ivan D.; Nelyubina, Yulia V.; Pavlov, Alexander A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	1
Pages of publication	287 - 293
a	16.9917 ± 0.0014 Å
b	14.5337 ± 0.0012 Å
c	16.3704 ± 0.0013 Å
α	90°
β	99.389 ± 0.002°
γ	90°
Cell volume	3988.5 ± 0.6 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0216
Residual factor for significantly intense reflections	0.0166
Weighted residual factors for significantly intense reflections	0.0374
Weighted residual factors for all reflections included in the refinement	0.0399
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
261644 (current)	2021-02-05	cif/ Updating files of 7706017, 7706018, 7706019 Original log message: Adding full bibliography for 7706017--7706019.cif.	7706019.cif
259800	2020-12-11	cif/ Adding structures of 7706017, 7706018, 7706019 via cif-deposit CGI script.	7706019.cif