Crystallography Open Database

Information card for entry 7126019

Preview

Coordinates	7126019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H114 N14 O6 Ti2
Calculated formula	C88 H114 N14 O6 Ti2
Title of publication	A bis-vanadyl coordination complex as a 2-qubit quantum gate.
Authors of publication	Borilovic, Ivana; Alonso, Pablo J.; Roubeau, Olivier; Aromí, Guillem
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	21
Pages of publication	3139 - 3142
a	12.7936 ± 0.0006 Å
b	18.121 ± 0.001 Å
c	19.6033 ± 0.001 Å
α	98.602 ± 0.003°
β	108.452 ± 0.003°
γ	101.429 ± 0.003°
Cell volume	4113.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1167
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.2171
Weighted residual factors for all reflections included in the refinement	0.2489
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
250207 (current)	2020-04-05	cif/ Updating files of 7126016, 7126017, 7126018, 7126019, 7126020 Original log message: Adding full bibliography for 7126016--7126020.cif.	7126019.cif
248193	2020-02-15	cif/ Adding structures of 7126016, 7126017, 7126018, 7126019, 7126020 via cif-deposit CGI script.	7126019.cif