Crystallography Open Database

Information card for entry 4087873

Preview

Coordinates	4087873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H29 I N4 O2 Pd S
Calculated formula	C15 H29 I N4 O2 Pd S
SMILES	[Pd]1(I)([N](C)(C)CC[N]1(C)C)c1cc(NC(=O)N)ccc1.S(=O)(C)C
Title of publication	Highly Enantioselective Pd-Catalyzed Synthesis of P-Stereogenic Supramolecular Phosphines, Self-Assembly, and Implication
Authors of publication	Koshti, Vijay S.; Mote, Nilesh R.; Gonnade, Rajesh G.; Chikkali, Samir H.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	4802
a	15.7782 ± 0.0004 Å
b	8.3688 ± 0.0002 Å
c	17.7446 ± 0.0004 Å
α	90°
β	110.066 ± 0.002°
γ	90°
Cell volume	2200.85 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0657
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
237070 (current)	2019-11-24	cif/ Adding structures of 4087873 via cif-deposit CGI script.	4087873.cif