Crystallography Open Database

Information card for entry 1572113

Preview

Coordinates	1572113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H70 N2 O2 P Y
Calculated formula	C47 H70 N2 O2 P Y
SMILES	[Y]123456([P](CN1c1cc(C)cc(c1)C)(CN2c1cc(C)cc(C)c1)C(C)(C)C)([O]1CCCC1)[c]1([cH]3[c]4(C(C)C)[c]25c(ccc([c]612)C)C)C(C)C.O1CCCC1
Title of publication	Flexible interactions of the rare-earth elements Y, La, and Lu with phosphorus in metallacyclohexane rings.
Authors of publication	Minko, Yury; Fetrow, Taylor V.; Sharma, Shikha; Cashman, Brenna K.; Tondreau, Aaron M.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	30
Pages of publication	12138 - 12147
a	10.0823 ± 0.0013 Å
b	28.934 ± 0.004 Å
c	15.635 ± 0.002 Å
α	90°
β	99.158 ± 0.004°
γ	90°
Cell volume	4502.9 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
293775 (current)	2024-08-05	cif/ Updating files of 1572109, 1572110, 1572111, 1572112, 1572113, 1572114, 1572115, 1572116, 1572117 Original log message: Adding full bibliography for 1572109--1572117.cif.	1572113.cif
293309	2024-07-09	cif/ Adding structures of 1572109, 1572110, 1572111, 1572112, 1572113, 1572114, 1572115, 1572116, 1572117 via cif-deposit CGI script.	1572113.cif