Crystallography Open Database

Information card for entry 7127568

Preview

Coordinates	7127568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H98 B3 N4 O4 Y
Calculated formula	C66 H98 B3 N4 O4 Y
SMILES	[Y]12([H][BH]([H]1)[H]2)(OB1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(OB1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1.c1ccccc1
Title of publication	Insights into <i>D</i><sub>4h</sub>@metal-symmetry single-molecule magnetism: the case of a dysprosium-bis(boryloxide) complex.
Authors of publication	Thomas-Hargreaves, Lewis R; Hunger, David; Kern, Michal; Wooles, Ashley J.; van Slageren, Joris; Chilton, Nicholas F.; Liddle, Stephen T.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	6
Pages of publication	733 - 736
a	12.7081 ± 0.0005 Å
b	13.651 ± 0.0005 Å
c	19.4888 ± 0.0008 Å
α	79.924 ± 0.003°
β	82.227 ± 0.004°
γ	81.65 ± 0.003°
Cell volume	3272.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1122
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1533
Weighted residual factors for all reflections included in the refinement	0.1821
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
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
261551 (current)	2021-02-05	cif/ Updating files of 7127568, 7127569, 7127570, 7127571 Original log message: Adding full bibliography for 7127568--7127571.cif.	7127568.cif
259849	2020-12-13	cif/ Adding structures of 7127568, 7127569, 7127570, 7127571 via cif-deposit CGI script.	7127568.cif