Crystallography Open Database

Information card for entry 1560139

Preview

Coordinates	1560139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H43 N O3
Calculated formula	C27 H43 N O3
SMILES	O=C([O-])C1=[N+](C(CC1(CC)CC)(C)C)c1c(cccc1C(C)C)C(C)C.O1CCCC1
Title of publication	Soluble, crystalline, and thermally stable alkali CO2− and carbonite (CO22−) clusters supported by cyclic(alkyl)(amino) carbenes
Authors of publication	Freeman, Lucas A.; Obi, Akachukwu D.; Machost, Haleigh R.; Molino, Andrew; Nichols, Asa W.; Dickie, Diane A.; Wilson, David J. D.; Machan, Charles W.; Gilliard, Robert J.
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	10
Pages of publication	3544 - 3550
a	8.2116 ± 0.0004 Å
b	14.8475 ± 0.0007 Å
c	20.2921 ± 0.0009 Å
α	90°
β	96.28 ± 0.004°
γ	90°
Cell volume	2459.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1077
Residual factor for significantly intense reflections	0.0932
Weighted residual factors for significantly intense reflections	0.2507
Weighted residual factors for all reflections included in the refinement	0.2764
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

Version history

Revision	Date	Message	Files
263666 (current)	2021-04-05	cif/ Updating files of 1560139, 1560140, 1560141, 1560142, 1560143, 1560144, 1560145, 1560146 Original log message: Adding full bibliography for 1560139--1560146.cif.	1560139.cif
261153	2021-01-23	cif/ Adding structures of 1560139, 1560140, 1560141, 1560142, 1560143, 1560144, 1560145, 1560146 via cif-deposit CGI script.	1560139.cif