Crystallography Open Database

Information card for entry 7057335

Preview

Coordinates	7057335.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HBC_macrocycle_2H2O_4CHCl3
Chemical name	HBC dimer
Formula	C156 H140 Cl12 N4 O4
Calculated formula	C156.008 H140.018 Cl12 N4 O4
Title of publication	A novel graphite-like stacking structure in a discrete molecule and its molecular recognition behavior
Authors of publication	Akine, Shigehisa; Onuma, Takahiro; Nabeshima, Tatsuya
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	12
Pages of publication	9369
a	16.0494 ± 0.0003 Å
b	19.0406 ± 0.0003 Å
c	21.7646 ± 0.0004 Å
α	90°
β	105.199 ± 0.001°
γ	90°
Cell volume	6418.4 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
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	0.1332
Residual factor for significantly intense reflections	0.0903
Weighted residual factors for significantly intense reflections	0.2059
Weighted residual factors for all reflections included in the refinement	0.2388
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230558 (current)	2019-11-17	cif/ Updating files of 7057335 Original log message: Adding full bibliography for 7057335.cif.	7057335.cif
207475	2018-04-25	cif/ Adding structures of 7057335 via cif-deposit CGI script.	7057335.cif