Crystallography Open Database

Information card for entry 7712105

Preview

Coordinates	7712105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O4
Calculated formula	C21 H21 N O4
SMILES	c1(c(cccc1c1cccc(n1)c1c(c(ccc1)OC)OC)OC)OC
Title of publication	On the mercuration, palladation, transmetalation and direct auration of a C^N^C pincer ligand.
Authors of publication	McEllin, Alice Jane; Goult, Christopher A.; Whitwood, Adrian C.; Lynam, Jason M.; Bruce, Duncan W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	4
Pages of publication	872 - 876
a	17.123 ± 0.0005 Å
b	14.4934 ± 0.0005 Å
c	7.3773 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1830.83 ± 0.11 Å³
Cell temperature	109.95 ± 0.1 K
Ambient diffraction temperature	109.95 ± 0.1 K
Number of distinct elements	4
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0268
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283263 (current)	2023-05-05	cif/ Updating files of 7712105, 7712106, 7712107 Original log message: Adding full bibliography for 7712105--7712107.cif.	7712105.cif
280316	2023-01-13	cif/ Adding structures of 7712105, 7712106, 7712107 via cif-deposit CGI script.	7712105.cif