Crystallography Open Database

Information card for entry 7244773

Preview

Coordinates	7244773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H56 F6 N2 O12
Calculated formula	C68 H56 F6 N2 O12
SMILES	FC(F)(F)c1ccc(N2C(=O)c3ccc(cc3C2=O)c2ccc(OC)c(c2)COC(=O)C23C[C@@H]4CC(C3)C[C@H](C2)C24OOC32[C@@H]2CC4C[C@H]3CC(C2)(C4)C(=O)OCc2c(OC)ccc(c2)c2ccc3C(=O)N(C(=O)c3c2)c2ccc(cc2)C(F)(F)F)cc1
Title of publication	Crystalline-state chemiluminescence reactions of two-fluorophore-linked adamantylideneadamantane 1,2-dioxetane isomers accompanied by solid-to-solid phase transitions
Authors of publication	Matsuhashi, Chihiro; Oyama, Hironaga; Uekusa, Hidehiro; Sato-Tomita, Ayana; Ichiyanagi, Kouhei; Maki, Shojiro A.; Hirano, Takashi
Journal of publication	CrystEngComm
Year of publication	2022
a	28.409 ± 0.015 Å
b	17.899 ± 0.006 Å
c	12.633 ± 0.005 Å
α	90°
β	101.158 ± 0.018°
γ	90°
Cell volume	6302 ± 5 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1066
Residual factor for significantly intense reflections	0.0747
Weighted residual factors for significantly intense reflections	0.2014
Weighted residual factors for all reflections included in the refinement	0.223
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.75 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274501 (current)	2022-04-13	cif/ Adding structures of 7244772, 7244773 via cif-deposit CGI script.	7244773.cif