Crystallography Open Database

Information card for entry 4003271

Preview

Coordinates	4003271.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	180K
Formula	C14 H30 N2 O10
Calculated formula	C14 H30 N2 O10
SMILES	C1OCCOCCOCCOCCOCCOC1.CN(=O)=O.CN(=O)=O
Title of publication	Thermoresponsive Organic Inclusion Compounds: Modification of Thermal Expansion Behavior by Simple Guest Replacement
Authors of publication	Engel, Emile R.; Smith, Vincent J.; Bezuidenhout, Charl X.; Barbour, Leonard J.
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	14
Pages of publication	5073
a	9.2668 ± 0.0013 Å
b	7.9623 ± 0.0011 Å
c	13.7151 ± 0.0019 Å
α	90°
β	100.907 ± 0.002°
γ	90°
Cell volume	993.7 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Ambient diffracton pressure	101.3 kPa
Number of distinct elements	4
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	0.0492
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation probe	x-ray
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
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	4003271.cif
231476	2019-11-22	cif/ Adding structures of 4003271 via cif-deposit CGI script.	4003271.cif