Crystallography Open Database

Information card for entry 4105425

Preview

Coordinates	4105425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 N8 O2
Calculated formula	C26 H24 N8 O2
SMILES	C1(=O)NCc2cnc(c3ccc(CNC(=O)NCc4cnc(c5ccc(CN1)cn5)cc4)cn3)cc2
Title of publication	Macrocycles with Switchable exo/endo Metal Binding Sites
Authors of publication	Lei-lei Tian; Chun Wang; Sandipan Dawn; Mark D. Smith; Jeanette A. Krause; Linda S. Shimizu
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	17620 - 17629
a	8.4446 ± 0.0005 Å
b	10.3582 ± 0.0006 Å
c	13.2736 ± 0.0008 Å
α	90°
β	105.44 ± 0.001°
γ	90°
Cell volume	1119.15 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.04
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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