Crystallography Open Database

Information card for entry 4086890

Preview

Coordinates	4086890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H35 Cl3 N2 O2
Calculated formula	C30 H35 Cl3 N2 O2
Title of publication	Norbornadiene as a Building Block for the Synthesis of Linked Benzazocinones and Benzazocinium Salts through Tetranuclear Carbopalladated Intermediates
Authors of publication	García-López, José Antonio; Frutos-Pedreño, Roberto; Bautista, Delia; Saura-Llamas, Isabel; Vicente, José
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	2
Pages of publication	372
a	12.8442 ± 0.0014 Å
b	18.297 ± 0.002 Å
c	23.998 ± 0.003 Å
α	90°
β	93.051 ± 0.002°
γ	90°
Cell volume	5631.8 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.1517
Weighted residual factors for all reflections included in the refinement	0.1598
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
191370 (current)	2017-02-04	cif/ Updating files of 4086885, 4086886, 4086887, 4086888, 4086889, 4086890 Original log message: Adding full bibliography for 4086885--4086890.cif.	4086890.cif
189681	2017-01-01	cif/ Adding structures of 4086885, 4086886, 4086887, 4086888, 4086889, 4086890 via cif-deposit CGI script.	4086890.cif