Crystallography Open Database

Information card for entry 4025548

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Structure parameters

Formula	C112 H136 F12 N6 O20 P2
Calculated formula	C112 H136 F12 N6 O20 P2
SMILES	c12c(C3(c4c5C1(c1c3cc3OCCOCCOCCOCCOc6c(OCCOCCOCCOCCOc3c1)cc1C3(c7c(cccc7)C(c1c6)(c1c3cc3OCCOCCOCCOCCOc(c(OCCOCCOCCOCCOc3c1)c4)c5)C)C)C)C)cccc2.[P](F)(F)(F)(F)(F)[F-].[NH2+](Cc1ccccc1)Cc1ccccc1.N#CC.N#CC.[P](F)(F)(F)(F)(F)[F-].[NH2+](Cc1ccccc1)Cc1ccccc1.N#CC.N#CC
Title of publication	Complexation of Triptycene-Based Macrotricyclic Host toward (9-Anthracylmethyl)benzylammonium Salt: A Ba2+ Selective Fluorescence Probe
Authors of publication	Jian-Min Zhao; Qian-Shou Zong; Chuan-Feng Chen
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	5092 - 5098
a	11.658 ± 0.0011 Å
b	14.2365 ± 0.0014 Å
c	18.3424 ± 0.0019 Å
α	75.379 ± 0.007°
β	77.397 ± 0.007°
γ	68.116 ± 0.006°
Cell volume	2707.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.1147
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.164
Weighted residual factors for all reflections included in the refinement	0.198
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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