Crystallography Open Database

Information card for entry 4087744

Preview

Coordinates	4087744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 N2 O2 Rh
Calculated formula	C17 H11 N2 O2 Rh
SMILES	C(#[O])[Rh]1(C#[O])n2cccc2C(c2cccn12)c1ccccc1
Title of publication	Intermolecular Hydroalkoxylation of Terminal Alkynes Catalyzed by a Dipyrrinato Rhodium(I) Complex with Unusual Selectivity
Authors of publication	Lam, Raphael H.; Walker, D. Barney; Tucker, Matthew H.; Gatus, Mark R. D.; Bhadbhade, Mohan; Messerle, Barbara A.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	17
Pages of publication	4312
a	12.4114 ± 0.001 Å
b	17.2847 ± 0.001 Å
c	6.5749 ± 0.0004 Å
α	90°
β	92.606 ± 0.004°
γ	90°
Cell volume	1409.04 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0184
Residual factor for significantly intense reflections	0.0171
Weighted residual factors for significantly intense reflections	0.0401
Weighted residual factors for all reflections included in the refinement	0.0407
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
236969 (current)	2019-11-24	cif/ Adding structures of 4087744 via cif-deposit CGI script.	4087744.cif