Crystallography Open Database

Information card for entry 4031904

4031903 << 4031904 >> 4031905

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Structure parameters

Formula	C32 H26 O4
Calculated formula	C32 H26 O4
SMILES	O(c1c(c2c(OCOC)c(C#Cc3ccccc3)ccc2)cccc1C#Cc1ccccc1)COC
Title of publication	Antenna Biphenols: Development of Extended Wavelength Chiroptical Reporters.
Authors of publication	Bentley, Keith W.; Joyce, Leo A.; Sherer, Edward C.; Sheng, Huaming; Wolf, Christian; Welch, Christopher J.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	3
Pages of publication	1185 - 1191
a	13.0893 ± 0.0003 Å
b	11.2066 ± 0.0003 Å
c	17.8513 ± 0.0004 Å
α	90°
β	107.849 ± 0.001°
γ	90°
Cell volume	2492.51 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0567
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4031904.cif
177241	2016-03-04	cif/ Adding structures of 4031904 via cif-deposit CGI script.	4031904.cif