Crystallography Open Database

Information card for entry 4513838

Preview

Coordinates	4513838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 I Ir N3
Calculated formula	C23 H25 I Ir N3
SMILES	c1cccc2c1n1c(c3cc[n+](cc3[Ir]34561([c]1([c]6([c]5([c]4([c]31C)C)C)C)C)I)C)n2
Title of publication	Molecular Coordination-Switch in a New Role: Controlling Highly Selective Catalytic Hydrogenation with Switchability Function
Authors of publication	Semwal, Shrivats; Choudhury, Joyanta
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	4
Pages of publication	2424
a	9.2675 ± 0.0002 Å
b	10.21 ± 0.0002 Å
c	12.0027 ± 0.0003 Å
α	79.971 ± 0.001°
β	78.553 ± 0.001°
γ	83.299 ± 0.001°
Cell volume	1092.13 ± 0.04 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0234
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.0512
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
181412 (current)	2016-04-04	cif/ Updating files of 4513837, 4513838 Original log message: Adding full bibliography for 4513837--4513838.cif.	4513838.cif
178099	2016-03-11	cif/ Adding structures of 4513837, 4513838 via cif-deposit CGI script.	4513838.cif