Crystallography Open Database

Information card for entry 7242075

7242074 << 7242075 >> 7242076

Preview

Coordinates	7242075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H30 N2 O9
Calculated formula	C16 H30 N2 O9
SMILES	O.O1C(OC(=O)C(=C1[O-])[C@@H]1C(=O)C=C[C@H]1N1CC[NH+](CC1)C)(C)C.O.O.O.O.O1C(OC(=O)C(=C1[O-])[C@H]1C(=O)C=C[C@@H]1N1CC[NH+](CC1)C)(C)C.O.O.O
Title of publication	A simple strategy to overcome concentration dependence of photoswitching properties in donor-acceptor Stenhouse adducts
Authors of publication	Connolly, Sean; Tiwari, Rahul; Holder, Simon J.; Shepherd, Helena Jane
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2021
a	14.92326 ± 0.00018 Å
b	8.57252 ± 0.00008 Å
c	15.64663 ± 0.00018 Å
α	90°
β	94.0935 ± 0.0011°
γ	90°
Cell volume	1996.57 ± 0.04 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
260947 (current)	2021-01-14	cif/ Adding structures of 7242073, 7242074, 7242075, 7242076 via cif-deposit CGI script.	7242075.cif