Crystallography Open Database

Information card for entry 7125667

Preview

Coordinates	7125667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H86 N2 O4
Calculated formula	C96 H86 N2 O4
Title of publication	Palladium(ii)-catalyzed vinylic geminal double C-H activation and alkyne annulation reaction: synthesis of pentafulvenes.
Authors of publication	Phukon, Jyotshna; Gogoi, Sanjib
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	7
Pages of publication	1133 - 1136
a	12.8892 ± 0.0004 Å
b	14.4794 ± 0.0004 Å
c	21.3927 ± 0.0006 Å
α	100.456 ± 0.002°
β	103.983 ± 0.001°
γ	94.972 ± 0.001°
Cell volume	3774.03 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1256
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1869
Weighted residual factors for all reflections included in the refinement	0.2257
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
247606 (current)	2020-02-04	cif/ Updating files of 7125667 Original log message: Adding full bibliography for 7125667.cif.	7125667.cif
245292	2019-12-18	cif/ Adding structures of 7125667 via cif-deposit CGI script.	7125667.cif