Crystallography Open Database

Information card for entry 7235876

Preview

Coordinates	7235876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H60 Cl9 D3 N4 O8
Calculated formula	C63 H62.998 Cl8.994 N4 O8
Title of publication	Solid state halogen bonded networks vs. dynamic assemblies in solution: explaining N⋯X interactions of multivalent building blocks
Authors of publication	Tero, Tiia-Riikka; Salorinne, Kirsi; Malola, Sami; Häkkinen, Hannu; Nissinen, Maija
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	43
Pages of publication	8231
a	13.5142 ± 0.0006 Å
b	14.6744 ± 0.0007 Å
c	17.3471 ± 0.0007 Å
α	95.199 ± 0.004°
β	94.142 ± 0.003°
γ	110.327 ± 0.004°
Cell volume	3192.8 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1888
Residual factor for significantly intense reflections	0.0995
Weighted residual factors for significantly intense reflections	0.2709
Weighted residual factors for all reflections included in the refinement	0.3386
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
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
233419 (current)	2019-11-23	cif/ Adding structures of 7235875, 7235876, 7235877, 7235878, 7235879, 7235880 via cif-deposit CGI script.	7235876.cif