Crystallography Open Database

Information card for entry 4126010

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Structure parameters

Formula	C30 H31 O2 P
Calculated formula	C30 H31 O2 P
SMILES	P(=O)(c1cc(ccc1)C#Cc1cccc(c1)C#Cc1cc(O)ccc1)(CCCC)CCCC
Title of publication	H-Bond Self-Assembly: Folding versus Duplex Formation
Authors of publication	Núñez-Villanueva, Diego; Iadevaia, Giulia; Stross, Alexander E.; Jinks, Michael A.; Swain, Jonathan A.; Hunter, Christopher A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	9.054 ± 0.0004 Å
b	25.6599 ± 0.0011 Å
c	11.7725 ± 0.0005 Å
α	90°
β	111.578 ± 0.002°
γ	90°
Cell volume	2543.37 ± 0.19 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
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	0.1185
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1541
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126010.cif
196192	2017-05-05	cif/ Adding structures of 4126010 via cif-deposit CGI script.	4126010.cif