Crystallography Open Database

Information card for entry 7126396

Preview

Coordinates	7126396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H82 B2 Br2 Cl8 Mo2 N12 O4 P2 Pd2
Calculated formula	C76 H82 B2 Br2 Cl8 Mo2 N12 O4 P2 Pd2
Title of publication	The significance of phosphoniocarbynes in halocarbyne cross-coupling reactions.
Authors of publication	Burt, Liam K.; Cordiner, Richard L.; Hill, Anthony F.; Manzano, Richard A.; Wagler, Jörg
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	42
Pages of publication	5673 - 5676
a	11.3977 ± 0.0001 Å
b	30.1539 ± 0.0004 Å
c	13.2985 ± 0.0001 Å
α	90°
β	109.428 ± 0.001°
γ	90°
Cell volume	4310.25 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	10
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	0.0483
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
252701 (current)	2020-06-05	cif/ Updating files of 7126395, 7126396, 7126397, 7126398, 7126399, 7126400, 7126401, 7126402 Original log message: Adding full bibliography for 7126395--7126402.cif.	7126396.cif
250904	2020-04-18	cif/ Adding structures of 7126395, 7126396, 7126397, 7126398, 7126399, 7126400, 7126401, 7126402 via cif-deposit CGI script.	7126396.cif