Crystallography Open Database

Information card for entry 1517181

Preview

Coordinates	1517181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H30 N8 O6
Calculated formula	C24 H30 N8 O6
SMILES	O=C1NCC[NH+](CCNC(=O)c2nc(C(=O)NCCN(CCNC(=O)c3nc1ccc3)C(=O)[O-])ccc2)C
Title of publication	Macrocyclic Influences in CO2 Uptake and Stabilization.
Authors of publication	Wang, Qi-Qiang; Day, Victor W.; Bowman-James, Kristin
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	15
Pages of publication	3982 - 3985
a	9.5929 ± 0.0008 Å
b	13.2942 ± 0.0011 Å
c	18.7485 ± 0.0014 Å
α	90°
β	92.399 ± 0.004°
γ	90°
Cell volume	2388.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0653
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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