Crystallography Open Database

Information card for entry 1571249

Preview

Coordinates	1571249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 N4 O P
Calculated formula	C29 H27 N4 O P
SMILES	[P@H]1(=O)[C@@H](C(=CC(=C1c1ncc(cc1)C)c1ncc(cc1)C)c1ncc(cc1)C)c1ncc(cc1)C.[P@@H]1(=O)[C@H](C(=CC(=C1c1ncc(cc1)C)c1ncc(cc1)C)c1ncc(cc1)C)c1ncc(cc1)C
Title of publication	Highly selective, reversible water activation by P,N-cooperativity in pyridyl-functionalized phosphinines.
Authors of publication	Kopp, Richard O.; Kleynemeyer, Sabrina L.; Groth, Lucie J.; Ernst, Moritz J.; Rupf, Susanne M.; Weber, Manuela; Kershaw Cook, Laurence J.; Coles, Nathan T.; Neale, Samuel E.; Müller, Christian
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	15
Pages of publication	5496 - 5506
a	10.539 ± 0.002 Å
b	10.9798 ± 0.0018 Å
c	11.7826 ± 0.0015 Å
α	92.457 ± 0.009°
β	108.816 ± 0.004°
γ	103.145 ± 0.004°
Cell volume	1246.7 ± 0.4 Å³
Cell temperature	102 K
Ambient diffraction temperature	102 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
291581 (current)	2024-05-05	cif/ Updating files of 1571249, 1571250, 1571251, 1571252, 1571253, 1571254 Original log message: Adding full bibliography for 1571249--1571254.cif.	1571249.cif
290503	2024-03-15	cif/ Adding structures of 1571249, 1571250, 1571251, 1571252, 1571253, 1571254 via cif-deposit CGI script.	1571249.cif