Crystallography Open Database

Information card for entry 7132162

Preview

Coordinates	7132162.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-trans
Formula	C31 H39 N7 O3
Calculated formula	C31 H39 N7 O3
SMILES	O=C1NC(c2cc(ccc2)C(NC(=O)NCc2ccc(/N=N/c3ccc(cc3)CN1)cc2)(C)C)(C)C.O=CN(C)C
Title of publication	Photo–Controllable Binding and Release of HP2O73– Using an Azobenzene based Smart Macrocycle
Authors of publication	Xiong, Shenglun; Zhang, Yi; Jiang, Yunqi; Wang, Fei; Zhou, Wei; Li, Aimin; Zhang, Qinpeng; Wang, Qiuan; He, Qing
Journal of publication	Chemical Communications
Year of publication	2023
a	12.2849 ± 0.0002 Å
b	14.4216 ± 0.0002 Å
c	16.579 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2937.27 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.0494
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7132162.cif
286604	2023-10-01	cif/ Adding structures of 7132161, 7132162 via cif-deposit CGI script.	7132162.cif