Crystallography Open Database

Information card for entry 1571257

Preview

Coordinates	1571257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H43 N3 P2
Calculated formula	C43 H43 N3 P2
SMILES	P(CNc1c2Nc3c(C(c2cc(c1)C)(C)C)cc(cc3NCP(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1
Title of publication	Combining geometric constraint and redox non-innocence within an ambiphilic PBiP pincer ligand.
Authors of publication	Coburger, Peter; Buzanich, Ana Guilherme; Emmerling, Franziska; Abbenseth, Josh
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	16
Pages of publication	6036 - 6043
a	12.4142 ± 0.0013 Å
b	15.1667 ± 0.0013 Å
c	18.9994 ± 0.0018 Å
α	90°
β	92.258 ± 0.004°
γ	90°
Cell volume	3574.5 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0454
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.0422
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
291573 (current)	2024-05-05	cif/ Updating files of 1571257, 1571258, 1571259 Original log message: Adding full bibliography for 1571257--1571259.cif.	1571257.cif
290521	2024-03-19	cif/ Adding structures of 1571257, 1571258, 1571259 via cif-deposit CGI script.	1571257.cif