Crystallography Open Database

Information card for entry 1570206

Preview

Coordinates	1570206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 Cu N O9
Calculated formula	C21 H23 Cu N O9
Title of publication	Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Authors of publication	Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	45
Pages of publication	12984 - 12994
a	11.306 ± 0.004 Å
b	13.0779 ± 0.0004 Å
c	14.8702 ± 0.0003 Å
α	90°
β	90°
γ	108.499 ± 0.002°
Cell volume	2085.1 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 1 21/b
Hall space group symbol	-P 2bc
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.82656 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288768 (current)	2024-01-06	cif/ Updating files of 1570205, 1570206, 1570207 Original log message: Adding full bibliography for 1570205--1570207.cif.	1570206.cif
287149	2023-10-28	cif/ Adding structures of 1570205, 1570206, 1570207 via cif-deposit CGI script.	1570206.cif