Crystallography Open Database

Information card for entry 1572470

Preview

Coordinates	1572470.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H67 Be In N2 O
Calculated formula	C52 H67 Be In N2 O
SMILES	[In]12([O]3c4c(N1c1c(C(C)C)cccc1C(C)C)cc(C(C)(C)C)cc4C(C)(C)c1c3c(N2c2c(C(C)C)cccc2C(C)C)cc(c1)C(C)(C)C)[Be]1234[cH]5[cH]1[cH]2[cH]3[cH]45
Title of publication	On the nature and limits of alkaline earth-triel bonding.
Authors of publication	Boronski, Josef T.; Griffin, Liam P.; Conder, Caroline; Crumpton, Agamemnon E.; Wales, Lewis L.; Aldridge, Simon
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	37
Pages of publication	15377 - 15384
a	13.9427 ± 0.0002 Å
b	19.1025 ± 0.0003 Å
c	18.6052 ± 0.0003 Å
α	90°
β	108.451 ± 0.002°
γ	90°
Cell volume	4700.59 ± 0.14 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 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	0.0396
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
295174 (current)	2024-10-06	cif/ Updating files of 1572469, 1572470, 1572471, 1572472 Original log message: Adding full bibliography for 1572469--1572472.cif.	1572470.cif
294375	2024-09-05	cif/ Adding structures of 1572469, 1572470, 1572471, 1572472 via cif-deposit CGI script.	1572470.cif