Crystallography Open Database

Information card for entry 4516292

Preview

Coordinates	4516292.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H44 B2 N2 O6
Calculated formula	C50 H44 B2 N2 O6
Title of publication	Selective Isolation of Polycyclic Aromatic Hydrocarbons by Self-Assembly of a Tunable N→B Clathrate
Authors of publication	Herrera-España, Angel D.; Campillo-Alvarado, Gonzalo; Román-Bravo, Perla; Herrera-Ruiz, Dea; Höpfl, Herbert; Morales-Rojas, Hugo
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	4
Pages of publication	1572
a	9.0771 ± 0.0003 Å
b	10.8773 ± 0.0003 Å
c	11.3414 ± 0.0004 Å
α	77.924 ± 0.001°
β	81.078 ± 0.001°
γ	76.833 ± 0.001°
Cell volume	1059.41 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4516292.html