Crystallography Open Database

Information card for entry 1564930

Preview

Coordinates	1564930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H10 N4 O2
Calculated formula	C20 H10 N4 O2
SMILES	Oc1cc2cc(O)ccc2cc1.N#Cc1c(cc(c(c1)C#N)C#N)C#N
Title of publication	Coordination Modulated On-Off Switching of Flexibility in a Metal-organic Framework
Authors of publication	Albalad, jorge; Peralta, Ricardo; Huxley, Michael; Tsoukatos, Steven; Shi, Zhaolin; Zhang, Yue-Biao; Evans, Jack D.; Sumby, Christopher J.; Doonan, Christian J.
Journal of publication	Chemical Science
Year of publication	2021
a	6.9147 ± 0.0002 Å
b	12.4146 ± 0.0003 Å
c	9.8883 ± 0.0002 Å
α	90°
β	109.765 ± 0.001°
γ	90°
Cell volume	798.84 ± 0.03 Å³
Cell temperature	302 ± 2 K
Ambient diffraction temperature	302 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1722
Weighted residual factors for all reflections included in the refinement	0.1798
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269954 (current)	2021-10-15	cif/ Adding structures of 1564927, 1564928, 1564929, 1564930, 1564931, 1564932, 1564933, 1564934 via cif-deposit CGI script.	1564930.cif