Crystallography Open Database

Information card for entry 1569942

Preview

Coordinates	1569942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H43 B F4 N4
Calculated formula	C37 H43 B F4 N4
SMILES	c1cncc(c1)c1cc(c(n2c[n+](cc2)c2c(cc(cc2C(C)C)c2cccnc2)C(C)C)c(c1)C(C)C)C(C)C.[B](F)(F)(F)[F-]
Title of publication	Broadening the catalytic region from the cavity to windows by M<sub>6</sub>L<sub>12</sub> nanospheres in cyclizations.
Authors of publication	Xu, Meiling; Sun, Bin; Poole, 3rd, David A; Bobylev, Eduard O.; Jing, Xu; Wu, Jinguo; He, Cheng; Duan, Chunying; Reek, Joost N. H.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	42
Pages of publication	11699 - 11707
a	9.4122 ± 0.0004 Å
b	15.2241 ± 0.0006 Å
c	24.3198 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3484.8 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.0771
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1631
Weighted residual factors for all reflections included in the refinement	0.1706
Goodness-of-fit parameter for all reflections included in the refinement	1.213
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287303 (current)	2023-11-06	cif/ Updating files of 1569942, 1569943, 1569944 Original log message: Adding full bibliography for 1569942--1569944.cif.	1569942.cif
286540	2023-09-27	cif/ Adding structures of 1569942, 1569943, 1569944 via cif-deposit CGI script.	1569942.cif